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

C30H26ClFN4O3S — CID 135358637

IUPACN-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide
SMILESCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccccn2)C1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H26ClFN4O3S/c1-35(40(38,39)26-13-6-22(31)7-14-26)25-10-5-21-16-28-20(19-34-36(28)24-11-8-23(32)9-12-24)17-30(21,18-25)29(37)27-4-2-3-15-33-27/h2-4,6-9,11-16,19,25H,5,10,17-18H2,1H3/t25-,30-/m0/s1
InChIKeyYIFIICYOYFVOMM-QCDSWUKFSA-N
MW577.08 g/mol
LogP5.74
Rot. Bonds6

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

N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide (PubChem CID 135358637) has the molecular formula C30H26ClFN4O3S and a molecular weight of 577.08 g/mol. Its IUPAC name is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-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-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide
PubChem CID135358637
Molecular FormulaC30H26ClFN4O3S
Molecular Weight577.08 g/mol
Exact Mass576.14
IUPAC NameN-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide
SMILESCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccccn2)C1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H26ClFN4O3S/c1-35(40(38,39)26-13-6-22(31)7-14-26)25-10-5-21-16-28-20(19-34-36(28)24-11-8-23(32)9-12-24)17-30(21,18-25)29(37)27-4-2-3-15-33-27/h2-4,6-9,11-16,19,25H,5,10,17-18H2,1H3/t25-,30-/m0/s1
InChIKeyYIFIICYOYFVOMM-QCDSWUKFSA-N
XLogP5.74
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.08
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-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-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide (CID 135358637) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-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-(pyridine-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-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide is CN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccccn2)C1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide?
The InChIKey is YIFIICYOYFVOMM-QCDSWUKFSA-N. The full InChI is InChI=1S/C30H26ClFN4O3S/c1-35(40(38,39)26-13-6-22(31)7-14-26)25-10-5-21-16-28-20(19-34-36(28)24-11-8-23(32)9-12-24)17-30(21,18-25)29(37)27-4-2-3-15-33-27/h2-4,6-9,11-16,19,25H,5,10,17-18H2,1H3/t25-,30-/m0/s1.
What are the key properties of N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide?
N-[(4aS,6S)-1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide has a molecular weight of 577.08 g/mol, XLogP of 5.74, 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-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-4-chloro-N-methylbenzenesulfonamide is sourced from PubChem (CID 135358637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).