(3-tert-butylsulfonylthiophen-2-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;N-cyclopropyl-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzenesulfonamide;molecular hydrogen;1-(4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile

C76H77F3N8O11S3 — CID 162096195

About (3-tert-butylsulfonylthiophen-2-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;N-cyclopropyl-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzenesulfonamide;molecular hydrogen;1-(4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile

(3-tert-butylsulfonylthiophen-2-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;N-cyclopropyl-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzenesulfonamide;molecular hydrogen;1-(4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile (PubChem CID 162096195) has the molecular formula C76H77F3N8O11S3 and a molecular weight of 1431.69 g/mol. Its IUPAC name is (3-tert-butylsulfonylthiophen-2-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;N-cyclopropyl-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzenesulfonamide;molecular hydrogen;1-(4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile.

Molecular Properties

• Compound Name: (3-tert-butylsulfonylthiophen-2-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;N-cyclopropyl-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzenesulfonamide;molecular hydrogen;1-(4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile
• PubChem CID: 162096195
• Molecular Formula: C76H77F3N8O11S3
• Molecular Weight: 1431.69 g/mol
• Exact Mass: 1430.48
• IUPAC Name: (3-tert-butylsulfonylthiophen-2-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;N-cyclopropyl-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzenesulfonamide;molecular hydrogen;1-(4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile
• SMILES: CC(C)(C)S(=O)(=O)c1ccsc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.CC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2cc(C#N)ccc2-n2cccc23)cc1.O=C(c1ccc(S(=O)(=O)NC2CC2)cc1)N1CCC2(CC1)Oc1ccccc1-n1cccc12.[H][H]
• InChI: InChI=1S/C26H25N3O3.C25H25F3N2O4S2.C25H25N3O4S.H2/c1-18(2)31-21-8-6-20(7-9-21)25(30)28-14-11-26(12-15-28)24-4-3-13-29(24)22-10-5-19(17-27)16-23(22)32-26;1-23(2,3)36(32,33)18-10-15-35-21(18)22(31)29-13-11-24(12-14-29)19-8-9-20(25(26,27)28)30(19)16-6-4-5-7-17(16)34-24;29-24(18-7-11-20(12-8-18)33(30,31)26-19-9-10-19)27-16-13-25(14-17-27)23-6-3-15-28(23)21-4-1-2-5-22(21)32-25;/h3-10,13,16,18H,11-12,14-15H2,1-2H3;4-10,15H,11-14H2,1-3H3;1-8,11-12,15,19,26H,9-10,13-14,16-17H2;1H
• InChIKey: ZEGVCUXNQIRNFN-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 216.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1431.69
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-tert-butylsulfonylthiophen-2-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;N-cyclopropyl-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzenesulfonamide;molecular hydrogen;1-(4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile?

The IUPAC name of (3-tert-butylsulfonylthiophen-2-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;N-cyclopropyl-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzenesulfonamide;molecular hydrogen;1-(4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile (CID 162096195) is (3-tert-butylsulfonylthiophen-2-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;N-cyclopropyl-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzenesulfonamide;molecular hydrogen;1-(4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile.

What is the SMILES notation for (3-tert-butylsulfonylthiophen-2-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;N-cyclopropyl-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzenesulfonamide;molecular hydrogen;1-(4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile?

The canonical SMILES for (3-tert-butylsulfonylthiophen-2-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;N-cyclopropyl-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzenesulfonamide;molecular hydrogen;1-(4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile is CC(C)(C)S(=O)(=O)c1ccsc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.CC(C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2cc(C#N)ccc2-n2cccc23)cc1.O=C(c1ccc(S(=O)(=O)NC2CC2)cc1)N1CCC2(CC1)Oc1ccccc1-n1cccc12.[H][H].

What is the InChIKey of (3-tert-butylsulfonylthiophen-2-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;N-cyclopropyl-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzenesulfonamide;molecular hydrogen;1-(4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile?

The InChIKey is ZEGVCUXNQIRNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3.C25H25F3N2O4S2.C25H25N3O4S.H2/c1-18(2)31-21-8-6-20(7-9-21)25(30)28-14-11-26(12-15-28)24-4-3-13-29(24)22-10-5-19(17-27)16-23(22)32-26;1-23(2,3)36(32,33)18-10-15-35-21(18)22(31)29-13-11-24(12-14-29)19-8-9-20(25(26,27)28)30(19)16-6-4-5-7-17(16)34-24;29-24(18-7-11-20(12-8-18)33(30,31)26-19-9-10-19)27-16-13-25(14-17-27)23-6-3-15-28(23)21-4-1-2-5-22(21)32-25;/h3-10,13,16,18H,11-12,14-15H2,1-2H3;4-10,15H,11-14H2,1-3H3;1-8,11-12,15,19,26H,9-10,13-14,16-17H2;1H.

What are the key properties of (3-tert-butylsulfonylthiophen-2-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;N-cyclopropyl-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzenesulfonamide;molecular hydrogen;1-(4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile?

(3-tert-butylsulfonylthiophen-2-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;N-cyclopropyl-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzenesulfonamide;molecular hydrogen;1-(4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile has a molecular weight of 1431.69 g/mol, XLogP of 14.00, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3-tert-butylsulfonylthiophen-2-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;N-cyclopropyl-4-(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzenesulfonamide;molecular hydrogen;1-(4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-7'-carbonitrile is sourced from PubChem (CID 162096195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).