N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(methanesulfonamido)benzamide

C21H21ClN4O4S — CID 138580392

IUPACN-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1cccc(C(=O)NC2[C@H]3CC(O)(c4cc(Cl)cc5[nH]ncc45)C[C@@H]23)c1
InChIInChI=1S/C21H21ClN4O4S/c1-31(29,30)26-13-4-2-3-11(5-13)20(27)24-19-14-8-21(28,9-15(14)19)17-6-12(22)7-18-16(17)10-23-25-18/h2-7,10,14-15,19,26,28H,8-9H2,1H3,(H,23,25)(H,24,27)/t14-,15+,19?,21?
InChIKeyVUBKCOJMPZVSJI-ADZMLWOLSA-N
MW460.94 g/mol
LogP2.61
Rot. Bonds5

About N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(methanesulfonamido)benzamide

N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(methanesulfonamido)benzamide (PubChem CID 138580392) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(methanesulfonamido)benzamide.

Molecular Properties

Compound NameN-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(methanesulfonamido)benzamide
PubChem CID138580392
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC NameN-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1cccc(C(=O)NC2[C@H]3CC(O)(c4cc(Cl)cc5[nH]ncc45)C[C@@H]23)c1
InChIInChI=1S/C21H21ClN4O4S/c1-31(29,30)26-13-4-2-3-11(5-13)20(27)24-19-14-8-21(28,9-15(14)19)17-6-12(22)7-18-16(17)10-23-25-18/h2-7,10,14-15,19,26,28H,8-9H2,1H3,(H,23,25)(H,24,27)/t14-,15+,19?,21?
InChIKeyVUBKCOJMPZVSJI-ADZMLWOLSA-N
XLogP2.61
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-1H-benzimidazole-2-carboxamide
CID 138580384
N-[(1S,5R)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-5-cyanopyridine-3-carboxamide
CID 138580525
N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]benzenesulfonamide
CID 138580273
N-[(1S,5R)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]oxolane-2-carboxamide
CID 138580625
(1S,5R)-3-(6-chloro-1H-indazol-4-yl)-6-(propylsulfamoylamino)bicyclo[3.1.0]hexan-3-ol
CID 155231237
N-[[3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]methyl]methanesulfinamide
CID 138580397
6-(aminomethyl)-3-(6-chloro-1H-indazol-4-yl)bicyclo[3.1.0]hexan-3-ol;hydrochloride
CID 155631307
2-(benzenesulfonyl)-5-(6-chloro-1H-indazol-4-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 175478110
1-(6-chloro-1H-indazol-4-yl)cyclopropan-1-ol
CID 138580255
N-[4-[4-(6-chloro-1H-indazol-4-yl)piperazin-1-yl]phenyl]methanesulfonamide
CID 146647459
N-[(1S,5R)-3-(6-chloroimidazo[1,5-a]pyridin-8-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-cyanobenzamide
CID 155231212
(1S,5R)-6-(6-chloro-1H-indazol-4-yl)-6-hydroxy-N-methyl-3-azabicyclo[3.1.0]hexane-3-sulfonamide
CID 155231302

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(methanesulfonamido)benzamide?
The IUPAC name of N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(methanesulfonamido)benzamide (CID 138580392) is N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(methanesulfonamido)benzamide.
What is the SMILES notation for N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(methanesulfonamido)benzamide?
The canonical SMILES for N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(methanesulfonamido)benzamide is CS(=O)(=O)Nc1cccc(C(=O)NC2[C@H]3CC(O)(c4cc(Cl)cc5[nH]ncc45)C[C@@H]23)c1.
What is the InChIKey of N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(methanesulfonamido)benzamide?
The InChIKey is VUBKCOJMPZVSJI-ADZMLWOLSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-31(29,30)26-13-4-2-3-11(5-13)20(27)24-19-14-8-21(28,9-15(14)19)17-6-12(22)7-18-16(17)10-23-25-18/h2-7,10,14-15,19,26,28H,8-9H2,1H3,(H,23,25)(H,24,27)/t14-,15+,19?,21?.
What are the key properties of N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(methanesulfonamido)benzamide?
N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(methanesulfonamido)benzamide has a molecular weight of 460.94 g/mol, XLogP of 2.61, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(methanesulfonamido)benzamide is sourced from PubChem (CID 138580392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).