4-[[(3S)-3-(4-chloro-2-fluorophenyl)-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide

C23H22ClFN2O4S2 — CID 156504020

IUPAC4-[[(3S)-3-(4-chloro-2-fluorophenyl)-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2C[C@](C)(c3ccc(Cl)cc3F)c3ccccc32)cc1
InChIInChI=1S/C23H22ClFN2O4S2/c1-23(19-13-8-16(24)14-21(19)25)15-27(22-7-5-4-6-20(22)23)33(30,31)18-11-9-17(10-12-18)32(28,29)26(2)3/h4-14H,15H2,1-3H3/t23-/m1/s1
InChIKeyCZSISSWAOBWWEH-HSZRJFAPSA-N
MW509.02 g/mol
LogP4.24
Rot. Bonds5

About 4-[[(3S)-3-(4-chloro-2-fluorophenyl)-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide

4-[[(3S)-3-(4-chloro-2-fluorophenyl)-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 156504020) has the molecular formula C23H22ClFN2O4S2 and a molecular weight of 509.02 g/mol. Its IUPAC name is 4-[[(3S)-3-(4-chloro-2-fluorophenyl)-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(3S)-3-(4-chloro-2-fluorophenyl)-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide
PubChem CID156504020
Molecular FormulaC23H22ClFN2O4S2
Molecular Weight509.02 g/mol
Exact Mass508.07
IUPAC Name4-[[(3S)-3-(4-chloro-2-fluorophenyl)-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2C[C@](C)(c3ccc(Cl)cc3F)c3ccccc32)cc1
InChIInChI=1S/C23H22ClFN2O4S2/c1-23(19-13-8-16(24)14-21(19)25)15-27(22-7-5-4-6-20(22)23)33(30,31)18-11-9-17(10-12-18)32(28,29)26(2)3/h4-14H,15H2,1-3H3/t23-/m1/s1
InChIKeyCZSISSWAOBWWEH-HSZRJFAPSA-N
XLogP4.24
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.02
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-3,3-dimethyl-2H-indole
CID 110669474
3-chloro-4-fluoro-N,N-dimethylbenzenesulfonamide
CID 697776
4-[2-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]phenyl]sulfinyl-N,N-dimethylbenzenesulfonamide
CID 156503450
1-(4-chlorophenyl)sulfonyl-2H-indol-3-one
CID 172633432
1-[(3,3-dimethyl-2H-1-benzofuran-5-yl)sulfonyl]-4-fluorospiro[2H-indole-3,1'-cyclopentane]
CID 170540874
3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole
CID 102407362
1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,1'-cyclohexane]
CID 174158811
N-(5-chloro-2-fluorophenyl)-4-(dimethylsulfamoyl)benzamide
CID 2664664
4-(4-chlorophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one
CID 1093239
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinoline
CID 91938897
4-[[3-[4-(4-chloro-2-fluorophenyl)piperidin-1-yl]-1,2,4-triazol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide
CID 156503492
1-N-[2-[[(3R)-1-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]-methylamino]phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 164573141

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-(4-chloro-2-fluorophenyl)-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[(3S)-3-(4-chloro-2-fluorophenyl)-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide (CID 156504020) is 4-[[(3S)-3-(4-chloro-2-fluorophenyl)-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[(3S)-3-(4-chloro-2-fluorophenyl)-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[(3S)-3-(4-chloro-2-fluorophenyl)-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2C[C@](C)(c3ccc(Cl)cc3F)c3ccccc32)cc1.
What is the InChIKey of 4-[[(3S)-3-(4-chloro-2-fluorophenyl)-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is CZSISSWAOBWWEH-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H22ClFN2O4S2/c1-23(19-13-8-16(24)14-21(19)25)15-27(22-7-5-4-6-20(22)23)33(30,31)18-11-9-17(10-12-18)32(28,29)26(2)3/h4-14H,15H2,1-3H3/t23-/m1/s1.
What are the key properties of 4-[[(3S)-3-(4-chloro-2-fluorophenyl)-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide?
4-[[(3S)-3-(4-chloro-2-fluorophenyl)-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 509.02 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-(4-chloro-2-fluorophenyl)-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 156504020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).