(4-tert-butylsulfonyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N,2-dimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;1-[3-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1H-indazol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen

C103H105F6N13O15S2 — CID 162209816

About (4-tert-butylsulfonyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N,2-dimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;1-[3-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1H-indazol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen

(4-tert-butylsulfonyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N,2-dimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;1-[3-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1H-indazol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen (PubChem CID 162209816) has the molecular formula C103H105F6N13O15S2 and a molecular weight of 1943.17 g/mol. Its IUPAC name is (4-tert-butylsulfonyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N,2-dimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;1-[3-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1H-indazol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen.

Molecular Properties

• Compound Name: (4-tert-butylsulfonyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N,2-dimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;1-[3-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1H-indazol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen
• PubChem CID: 162209816
• Molecular Formula: C103H105F6N13O15S2
• Molecular Weight: 1943.17 g/mol
• Exact Mass: 1941.72
• IUPAC Name: (4-tert-butylsulfonyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N,2-dimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;1-[3-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1H-indazol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen
• SMILES: CC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)cc1CO.CNS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1C.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1S(=O)(=O)C(C)(C)C.O=C(c1ccc2[nH]ncc2c1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.[H][H].[H][H]
• InChI: InChI=1S/C27H31N3O5S.C27H27N3O4.C25H24F3N3O4S.C24H19F3N4O2.2H2/c1-26(2,3)36(32,33)23-11-10-18(16-22(23)34-5)25(31)30-14-12-27(13-15-30)20-17-28-29(4)24(20)19-8-6-7-9-21(19)35-27;1-18(2)33-23-9-7-19(15-20(23)17-31)26(32)29-13-11-27(12-14-29)25-10-8-21(16-28)30(25)22-5-3-4-6-24(22)34-27;1-16-15-17(7-8-20(16)36(33,34)29-2)23(32)30-13-11-24(12-14-30)21-9-10-22(25(26,27)28)31(21)18-5-3-4-6-19(18)35-24;25-24(26,27)21-8-7-20-23(33-19-4-2-1-3-18(19)31(20)21)9-11-30(12-10-23)22(32)15-5-6-17-16(13-15)14-28-29-17;;/h6-11,16-17H,12-15H2,1-5H3;3-10,15,18,31H,11-14,17H2,1-2H3;3-10,15,29H,11-14H2,1-2H3;1-8,13-14H,9-12H2,(H,28,29);2*1H
• InChIKey: ZSRQREOTGWMSCC-UHFFFAOYSA-N
• XLogP: 17.97
• TPSA: 322.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1943.17
LogP ≤ 5	17.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylsulfonyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N,2-dimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;1-[3-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1H-indazol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen?

The IUPAC name of (4-tert-butylsulfonyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N,2-dimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;1-[3-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1H-indazol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen (CID 162209816) is (4-tert-butylsulfonyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N,2-dimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;1-[3-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1H-indazol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen.

What is the SMILES notation for (4-tert-butylsulfonyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N,2-dimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;1-[3-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1H-indazol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen?

The canonical SMILES for (4-tert-butylsulfonyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N,2-dimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;1-[3-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1H-indazol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen is CC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)cc1CO.CNS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1C.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1S(=O)(=O)C(C)(C)C.O=C(c1ccc2[nH]ncc2c1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.[H][H].[H][H].

What is the InChIKey of (4-tert-butylsulfonyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N,2-dimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;1-[3-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1H-indazol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen?

The InChIKey is ZSRQREOTGWMSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S.C27H27N3O4.C25H24F3N3O4S.C24H19F3N4O2.2H2/c1-26(2,3)36(32,33)23-11-10-18(16-22(23)34-5)25(31)30-14-12-27(13-15-30)20-17-28-29(4)24(20)19-8-6-7-9-21(19)35-27;1-18(2)33-23-9-7-19(15-20(23)17-31)26(32)29-13-11-27(12-14-29)25-10-8-21(16-28)30(25)22-5-3-4-6-24(22)34-27;1-16-15-17(7-8-20(16)36(33,34)29-2)23(32)30-13-11-24(12-14-30)21-9-10-22(25(26,27)28)31(21)18-5-3-4-6-19(18)35-24;25-24(26,27)21-8-7-20-23(33-19-4-2-1-3-18(19)31(20)21)9-11-30(12-10-23)22(32)15-5-6-17-16(13-15)14-28-29-17;;/h6-11,16-17H,12-15H2,1-5H3;3-10,15,18,31H,11-14,17H2,1-2H3;3-10,15,29H,11-14H2,1-2H3;1-8,13-14H,9-12H2,(H,28,29);2*1H.

What are the key properties of (4-tert-butylsulfonyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N,2-dimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;1-[3-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1H-indazol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen?

(4-tert-butylsulfonyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N,2-dimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;1-[3-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1H-indazol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen has a molecular weight of 1943.17 g/mol, XLogP of 17.97, 11 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylsulfonyl-3-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;N,2-dimethyl-4-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl]benzenesulfonamide;1-[3-(hydroxymethyl)-4-propan-2-yloxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1H-indazol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen is sourced from PubChem (CID 162209816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).