1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-(2-propan-2-ylazetidin-1-yl)ethylsulfonyl]urea;2-(2-propan-2-ylazetidin-1-yl)ethanesulfonamide

C42H62N6O6S2 — CID 162036897

IUPAC1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-(2-propan-2-ylazetidin-1-yl)ethylsulfonyl]urea;2-(2-propan-2-ylazetidin-1-yl)ethanesulfonamide
SMILESCC(C)C1CCN1CCS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.CC(C)C1CCN1CCS(N)(=O)=O.N#COc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C21H31N3O3S.C13H13NO.C8H18N2O2S/c1-14(2)19-9-10-24(19)11-12-28(26,27)23-21(25)22-20-17-7-3-5-15(17)13-16-6-4-8-18(16)20;14-8-15-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-7(2)8-3-4-10(8)5-6-13(9,11)12/h13-14,19H,3-12H2,1-2H3,(H2,22,23,25);7H,1-6H2;7-8H,3-6H2,1-2H3,(H2,9,11,12)
InChIKeyYWTOIOXGZSCRPT-UHFFFAOYSA-N
MW811.13 g/mol
LogP5.37
Rot. Bonds11

About 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-(2-propan-2-ylazetidin-1-yl)ethylsulfonyl]urea;2-(2-propan-2-ylazetidin-1-yl)ethanesulfonamide

1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-(2-propan-2-ylazetidin-1-yl)ethylsulfonyl]urea;2-(2-propan-2-ylazetidin-1-yl)ethanesulfonamide (PubChem CID 162036897) has the molecular formula C42H62N6O6S2 and a molecular weight of 811.13 g/mol. Its IUPAC name is 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-(2-propan-2-ylazetidin-1-yl)ethylsulfonyl]urea;2-(2-propan-2-ylazetidin-1-yl)ethanesulfonamide.

Molecular Properties

Compound Name1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-(2-propan-2-ylazetidin-1-yl)ethylsulfonyl]urea;2-(2-propan-2-ylazetidin-1-yl)ethanesulfonamide
PubChem CID162036897
Molecular FormulaC42H62N6O6S2
Molecular Weight811.13 g/mol
Exact Mass810.42
IUPAC Name1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-(2-propan-2-ylazetidin-1-yl)ethylsulfonyl]urea;2-(2-propan-2-ylazetidin-1-yl)ethanesulfonamide
SMILESCC(C)C1CCN1CCS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.CC(C)C1CCN1CCS(N)(=O)=O.N#COc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C21H31N3O3S.C13H13NO.C8H18N2O2S/c1-14(2)19-9-10-24(19)11-12-28(26,27)23-21(25)22-20-17-7-3-5-15(17)13-16-6-4-8-18(16)20;14-8-15-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-7(2)8-3-4-10(8)5-6-13(9,11)12/h13-14,19H,3-12H2,1-2H3,(H2,22,23,25);7H,1-6H2;7-8H,3-6H2,1-2H3,(H2,9,11,12)
InChIKeyYWTOIOXGZSCRPT-UHFFFAOYSA-N
XLogP5.37
TPSA174.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.13
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-(2-propan-2-ylazetidin-1-yl)ethylsulfonyl]urea;2-(2-propan-2-ylazetidin-1-yl)ethanesulfonamide with MolForge

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Related Compounds

1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;methyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)piperidine-1-carboxylate;methyl 4-sulfamoylpiperidine-1-carboxylate
CID 160995836
1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[1-(oxetan-3-yl)pyrrolidin-3-yl]methylsulfonyl]urea;[1-(oxetan-3-yl)pyrrolidin-3-yl]methanesulfonamide
CID 162222557
5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazole-3-sulfonamide;1-[5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
CID 161229298
1-[2-(dimethylamino)ethyl]azetidine-3-sulfonamide;1-[1-[2-(dimethylamino)ethyl]azetidin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
CID 161002043
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-piperidin-1-ylethylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2-piperidin-1-ylethanesulfonamide
CID 158493919
5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
CID 158130576
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea
CID 155224223
4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-sulfonamide;1-[[4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
CID 160679446
5-(diethylaminomethyl)-1-methylpyrazole-3-sulfonamide;1-[5-(diethylaminomethyl)-1-methylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
CID 159998125
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methoxyethylsulfonyl)urea
CID 166047737
CID 175947001
CID 175947001
4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)butanamide
CID 142529569

Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-(2-propan-2-ylazetidin-1-yl)ethylsulfonyl]urea;2-(2-propan-2-ylazetidin-1-yl)ethanesulfonamide?
The IUPAC name of 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-(2-propan-2-ylazetidin-1-yl)ethylsulfonyl]urea;2-(2-propan-2-ylazetidin-1-yl)ethanesulfonamide (CID 162036897) is 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-(2-propan-2-ylazetidin-1-yl)ethylsulfonyl]urea;2-(2-propan-2-ylazetidin-1-yl)ethanesulfonamide.
What is the SMILES notation for 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-(2-propan-2-ylazetidin-1-yl)ethylsulfonyl]urea;2-(2-propan-2-ylazetidin-1-yl)ethanesulfonamide?
The canonical SMILES for 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-(2-propan-2-ylazetidin-1-yl)ethylsulfonyl]urea;2-(2-propan-2-ylazetidin-1-yl)ethanesulfonamide is CC(C)C1CCN1CCS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.CC(C)C1CCN1CCS(N)(=O)=O.N#COc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-(2-propan-2-ylazetidin-1-yl)ethylsulfonyl]urea;2-(2-propan-2-ylazetidin-1-yl)ethanesulfonamide?
The InChIKey is YWTOIOXGZSCRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S.C13H13NO.C8H18N2O2S/c1-14(2)19-9-10-24(19)11-12-28(26,27)23-21(25)22-20-17-7-3-5-15(17)13-16-6-4-8-18(16)20;14-8-15-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-7(2)8-3-4-10(8)5-6-13(9,11)12/h13-14,19H,3-12H2,1-2H3,(H2,22,23,25);7H,1-6H2;7-8H,3-6H2,1-2H3,(H2,9,11,12).
What are the key properties of 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-(2-propan-2-ylazetidin-1-yl)ethylsulfonyl]urea;2-(2-propan-2-ylazetidin-1-yl)ethanesulfonamide?
1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-(2-propan-2-ylazetidin-1-yl)ethylsulfonyl]urea;2-(2-propan-2-ylazetidin-1-yl)ethanesulfonamide has a molecular weight of 811.13 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-(2-propan-2-ylazetidin-1-yl)ethylsulfonyl]urea;2-(2-propan-2-ylazetidin-1-yl)ethanesulfonamide is sourced from PubChem (CID 162036897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).