N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-methylpyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide

C31H28ClFN4O3S — CID 160878457

IUPACN-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-methylpyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide
SMILESCc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CC[C@H](N(C)S(=O)(=O)c2ccc(Cl)cc2)C3)c1
InChIInChI=1S/C31H28ClFN4O3S/c1-20-13-14-34-28(15-20)30(38)31-17-21-19-35-37(25-9-6-24(33)7-10-25)29(21)16-22(31)3-8-26(18-31)36(2)41(39,40)27-11-4-23(32)5-12-27/h4-7,9-16,19,26H,3,8,17-18H2,1-2H3/t26-,31-/m0/s1
InChIKeySMSCADZQNRBNCE-HVNZXBJASA-N
MW591.11 g/mol
LogP6.05
Rot. Bonds6

About N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-methylpyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-methylpyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide (PubChem CID 160878457) has the molecular formula C31H28ClFN4O3S and a molecular weight of 591.11 g/mol. Its IUPAC name is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-methylpyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-methylpyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide
PubChem CID160878457
Molecular FormulaC31H28ClFN4O3S
Molecular Weight591.11 g/mol
Exact Mass590.16
IUPAC NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-methylpyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide
SMILESCc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CC[C@H](N(C)S(=O)(=O)c2ccc(Cl)cc2)C3)c1
InChIInChI=1S/C31H28ClFN4O3S/c1-20-13-14-34-28(15-20)30(38)31-17-21-19-35-37(25-9-6-24(33)7-10-25)29(21)16-22(31)3-8-26(18-31)36(2)41(39,40)27-11-4-23(32)5-12-27/h4-7,9-16,19,26H,3,8,17-18H2,1-2H3/t26-,31-/m0/s1
InChIKeySMSCADZQNRBNCE-HVNZXBJASA-N
XLogP6.05
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.11
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-methylpyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[(4aS,6S)-4a-acetyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-fluoro-N-methylbenzenesulfonamide;N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-methylpyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-fluoro-N-methylbenzenesulfonamide
CID 158937377
[(4aS,6S)-6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
CID 158615131
[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
CID 158615130
[(4aS,6S)-6-[(3,4-difluorophenyl)-dihydroxy-λ4-sulfanyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
CID 142455486
[(4aS,6S)-6-[[(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-6-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-methylamino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[methyl-(methylidene-oxo-phenyl-λ6-sulfanyl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-pyridin-2-ylmethanone
CID 159375852
[(4aS,6S)-6-[(3,3-difluorocyclobutyl)-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
CID 160510831
N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-1-ethyl-N-methylpyrazole-4-sulfonamide
CID 142456183
[(4aS,6S)-6-[cyclopropyl-[1-(1-methylpyrazol-4-yl)ethenyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
CID 159322344
N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-cyclopropyl-1-methylpyrrole-3-sulfonamide
CID 163537500
[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methylpyrazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
CID 163576806
[(4aS,6R)-1-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-methyl-2-pyridinyl)methanone
CID 158455572
N-[(4aS,6S)-4a-(4-chloropyridine-2-carbonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-methyl-N-propan-2-yltriazole-4-sulfonamide
CID 142456304

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-methylpyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide?
The IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-methylpyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide (CID 160878457) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-methylpyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-methylpyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-methylpyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide is Cc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CC[C@H](N(C)S(=O)(=O)c2ccc(Cl)cc2)C3)c1.
What is the InChIKey of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-methylpyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide?
The InChIKey is SMSCADZQNRBNCE-HVNZXBJASA-N. The full InChI is InChI=1S/C31H28ClFN4O3S/c1-20-13-14-34-28(15-20)30(38)31-17-21-19-35-37(25-9-6-24(33)7-10-25)29(21)16-22(31)3-8-26(18-31)36(2)41(39,40)27-11-4-23(32)5-12-27/h4-7,9-16,19,26H,3,8,17-18H2,1-2H3/t26-,31-/m0/s1.
What are the key properties of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-methylpyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide?
N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-methylpyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide has a molecular weight of 591.11 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(4-methylpyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide is sourced from PubChem (CID 160878457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).