N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-cyclohexylmethyl]methanesulfonamide

C22H27N5O4S2 — CID 67351611

IUPACN-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-cyclohexylmethyl]methanesulfonamide
SMILESCS(=O)(=O)NC(C1CCCCC1)N1Cc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)N1
InChIInChI=1S/C22H27N5O4S2/c1-32(28,29)25-21(16-8-4-2-5-9-16)26-15-19-18-12-13-27(22(18)23-14-20(19)24-26)33(30,31)17-10-6-3-7-11-17/h3,6-7,10-14,16,21,24-25H,2,4-5,8-9,15H2,1H3
InChIKeyZUUULODRVHLFHV-UHFFFAOYSA-N
MW489.62 g/mol
LogP2.87
Rot. Bonds6

About N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-cyclohexylmethyl]methanesulfonamide

N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-cyclohexylmethyl]methanesulfonamide (PubChem CID 67351611) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-cyclohexylmethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-cyclohexylmethyl]methanesulfonamide
PubChem CID67351611
Molecular FormulaC22H27N5O4S2
Molecular Weight489.62 g/mol
Exact Mass489.15
IUPAC NameN-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-cyclohexylmethyl]methanesulfonamide
SMILESCS(=O)(=O)NC(C1CCCCC1)N1Cc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)N1
InChIInChI=1S/C22H27N5O4S2/c1-32(28,29)25-21(16-8-4-2-5-9-16)26-15-19-18-12-13-27(22(18)23-14-20(19)24-26)33(30,31)17-10-6-3-7-11-17/h3,6-7,10-14,16,21,24-25H,2,4-5,8-9,15H2,1H3
InChIKeyZUUULODRVHLFHV-UHFFFAOYSA-N
XLogP2.87
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-(3-(2H-Tetrazol-5-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-benzenesulfonamide
CID 52936958
N-(5-(3-(2H-Tetrazol-5-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-2,4-difluorobenzenesulfonamide
CID 52937066
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-phenylpyridine-3-sulfonamide
CID 44621451
N-(5-(Imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)benzenesulfonamide
CID 52936737
N-[5-[3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide
CID 52947519
[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(1-piperidin-4-yl-1H-pyrazol-4-yl)-amine
CID 67481518
N-({3-[(3-Methylphenyl)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}methyl)-4-(propan-2-YL)benzene-1-sulfonamide
CID 16031298
N-(5-(3-(1H-Pyrazol-3-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-benzenesulfonamide
CID 52936957
N-(5-(3-Phenylimidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)benzenesulfonamide
CID 52936960
N-[3-[3-(4-sulfinamoylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanesulfonamide
CID 90670296
4-[(2-Amino-7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)diazenyl]benzenesulfonamide
CID 162394972
4-[[2-Amino-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzenesulfonamide
CID 162395320

Frequently Asked Questions

What is the IUPAC name of N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-cyclohexylmethyl]methanesulfonamide?
The IUPAC name of N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-cyclohexylmethyl]methanesulfonamide (CID 67351611) is N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-cyclohexylmethyl]methanesulfonamide.
What is the SMILES notation for N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-cyclohexylmethyl]methanesulfonamide?
The canonical SMILES for N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-cyclohexylmethyl]methanesulfonamide is CS(=O)(=O)NC(C1CCCCC1)N1Cc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)N1.
What is the InChIKey of N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-cyclohexylmethyl]methanesulfonamide?
The InChIKey is ZUUULODRVHLFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c1-32(28,29)25-21(16-8-4-2-5-9-16)26-15-19-18-12-13-27(22(18)23-14-20(19)24-26)33(30,31)17-10-6-3-7-11-17/h3,6-7,10-14,16,21,24-25H,2,4-5,8-9,15H2,1H3.
What are the key properties of N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-cyclohexylmethyl]methanesulfonamide?
N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-cyclohexylmethyl]methanesulfonamide has a molecular weight of 489.62 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[10-(benzenesulfonyl)-4,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]-cyclohexylmethyl]methanesulfonamide is sourced from PubChem (CID 67351611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).