N-[(Z)-[(2R,3S)-3-(4-chlorophenyl)-2-(1-methylindol-3-yl)cyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide

C66H58Cl2N4O4S2 — CID 139045681

IUPACN-[(Z)-[(2R,3S)-3-(4-chlorophenyl)-2-(1-methylindol-3-yl)cyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(/C=C2/C[C@H](c3ccc(Cl)cc3)[C@H]2c2cn(C)c3ccccc23)c2ccccc2)cc1.Cc1ccc(S(=O)(=O)N(/C=C2/C[C@H](c3ccc(Cl)cc3)[C@H]2c2cn(C)c3ccccc23)c2ccccc2)cc1
InChIInChI=1S/2C33H29ClN2O2S/c2*1-23-12-18-28(19-13-23)39(37,38)36(27-8-4-3-5-9-27)21-25-20-30(24-14-16-26(34)17-15-24)33(25)31-22-35(2)32-11-7-6-10-29(31)32/h2*3-19,21-22,30,33H,20H2,1-2H3/b2*25-21-/t2*30-,33+/m11/s1
InChIKeyYJGPDPIRHWWYPU-MHYHAOSASA-N
MW1106.25 g/mol
LogP16.38
Rot. Bonds12

About N-[(Z)-[(2R,3S)-3-(4-chlorophenyl)-2-(1-methylindol-3-yl)cyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide

N-[(Z)-[(2R,3S)-3-(4-chlorophenyl)-2-(1-methylindol-3-yl)cyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide (PubChem CID 139045681) has the molecular formula C66H58Cl2N4O4S2 and a molecular weight of 1106.25 g/mol. Its IUPAC name is N-[(Z)-[(2R,3S)-3-(4-chlorophenyl)-2-(1-methylindol-3-yl)cyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-[(2R,3S)-3-(4-chlorophenyl)-2-(1-methylindol-3-yl)cyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide
PubChem CID139045681
Molecular FormulaC66H58Cl2N4O4S2
Molecular Weight1106.25 g/mol
Exact Mass1104.33
IUPAC NameN-[(Z)-[(2R,3S)-3-(4-chlorophenyl)-2-(1-methylindol-3-yl)cyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(/C=C2/C[C@H](c3ccc(Cl)cc3)[C@H]2c2cn(C)c3ccccc23)c2ccccc2)cc1.Cc1ccc(S(=O)(=O)N(/C=C2/C[C@H](c3ccc(Cl)cc3)[C@H]2c2cn(C)c3ccccc23)c2ccccc2)cc1
InChIInChI=1S/2C33H29ClN2O2S/c2*1-23-12-18-28(19-13-23)39(37,38)36(27-8-4-3-5-9-27)21-25-20-30(24-14-16-26(34)17-15-24)33(25)31-22-35(2)32-11-7-6-10-29(31)32/h2*3-19,21-22,30,33H,20H2,1-2H3/b2*25-21-/t2*30-,33+/m11/s1
InChIKeyYJGPDPIRHWWYPU-MHYHAOSASA-N
XLogP16.38
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.25
LogP ≤ 516.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(Z)-[(2R,3S)-2-(5-methoxy-1-methylindol-3-yl)-3-phenylcyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide
CID 134953583
(2R,3R)-2,3-bis(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600989
4-chloro-N-hydroxy-N-(4-methylphenyl)benzenesulfonamide
CID 2313101
4-chloro-N-[(1R)-2,2,2-trichloro-1-(1-methylindol-3-yl)ethyl]benzenesulfonamide
CID 1254421
(2R,3R)-4-(4-methylphenyl)sulfonyl-2,3-diphenyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600987
N-(3,5-dimethoxyphenyl)-N-[(Z)-2-iodo-3-(1-methylindol-3-yl)prop-1-enyl]-4-methylbenzenesulfonamide
CID 132547171
5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydropyrazole
CID 11841107
N-fluoro-4-methyl-N-phenylbenzenesulfonamide
CID 146522187
(3S)-3-(1-methylindol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 946422
3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole
CID 137395262
(2E)-2-[5-(2,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-N,N-diphenylacetamide
CID 24767353
3-[(5S)-3-(4-chlorophenyl)-4-hydroxy-6-phenyl-5H-1,2,4-triazin-5-yl]-1-methylindole
CID 7225530

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(2R,3S)-3-(4-chlorophenyl)-2-(1-methylindol-3-yl)cyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of N-[(Z)-[(2R,3S)-3-(4-chlorophenyl)-2-(1-methylindol-3-yl)cyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide (CID 139045681) is N-[(Z)-[(2R,3S)-3-(4-chlorophenyl)-2-(1-methylindol-3-yl)cyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-[(2R,3S)-3-(4-chlorophenyl)-2-(1-methylindol-3-yl)cyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-[(2R,3S)-3-(4-chlorophenyl)-2-(1-methylindol-3-yl)cyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(/C=C2/C[C@H](c3ccc(Cl)cc3)[C@H]2c2cn(C)c3ccccc23)c2ccccc2)cc1.Cc1ccc(S(=O)(=O)N(/C=C2/C[C@H](c3ccc(Cl)cc3)[C@H]2c2cn(C)c3ccccc23)c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-[(2R,3S)-3-(4-chlorophenyl)-2-(1-methylindol-3-yl)cyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide?
The InChIKey is YJGPDPIRHWWYPU-MHYHAOSASA-N. The full InChI is InChI=1S/2C33H29ClN2O2S/c2*1-23-12-18-28(19-13-23)39(37,38)36(27-8-4-3-5-9-27)21-25-20-30(24-14-16-26(34)17-15-24)33(25)31-22-35(2)32-11-7-6-10-29(31)32/h2*3-19,21-22,30,33H,20H2,1-2H3/b2*25-21-/t2*30-,33+/m11/s1.
What are the key properties of N-[(Z)-[(2R,3S)-3-(4-chlorophenyl)-2-(1-methylindol-3-yl)cyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide?
N-[(Z)-[(2R,3S)-3-(4-chlorophenyl)-2-(1-methylindol-3-yl)cyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide has a molecular weight of 1106.25 g/mol, XLogP of 16.38, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(2R,3S)-3-(4-chlorophenyl)-2-(1-methylindol-3-yl)cyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 139045681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).