N-[(Z)-[(2R,3S)-2-(5-methoxy-1-methylindol-3-yl)-3-phenylcyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide

C34H32N2O3S — CID 134953583

IUPACN-[(Z)-[(2R,3S)-2-(5-methoxy-1-methylindol-3-yl)-3-phenylcyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide
SMILESCOc1ccc2c(c1)c([C@H]1/C(=C\N(c3ccccc3)S(=O)(=O)c3ccc(C)cc3)C[C@@H]1c1ccccc1)cn2C
InChIInChI=1S/C34H32N2O3S/c1-24-14-17-29(18-15-24)40(37,38)36(27-12-8-5-9-13-27)22-26-20-30(25-10-6-4-7-11-25)34(26)32-23-35(2)33-19-16-28(39-3)21-31(32)33/h4-19,21-23,30,34H,20H2,1-3H3/b26-22-/t30-,34+/m1/s1
InChIKeyNENRRNHCJMPRLG-COGNAXJHSA-N
MW548.71 g/mol
LogP7.55
Rot. Bonds7

About N-[(Z)-[(2R,3S)-2-(5-methoxy-1-methylindol-3-yl)-3-phenylcyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide

N-[(Z)-[(2R,3S)-2-(5-methoxy-1-methylindol-3-yl)-3-phenylcyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide (PubChem CID 134953583) has the molecular formula C34H32N2O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is N-[(Z)-[(2R,3S)-2-(5-methoxy-1-methylindol-3-yl)-3-phenylcyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-[(2R,3S)-2-(5-methoxy-1-methylindol-3-yl)-3-phenylcyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide
PubChem CID134953583
Molecular FormulaC34H32N2O3S
Molecular Weight548.71 g/mol
Exact Mass548.21
IUPAC NameN-[(Z)-[(2R,3S)-2-(5-methoxy-1-methylindol-3-yl)-3-phenylcyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide
SMILESCOc1ccc2c(c1)c([C@H]1/C(=C\N(c3ccccc3)S(=O)(=O)c3ccc(C)cc3)C[C@@H]1c1ccccc1)cn2C
InChIInChI=1S/C34H32N2O3S/c1-24-14-17-29(18-15-24)40(37,38)36(27-12-8-5-9-13-27)22-26-20-30(25-10-6-4-7-11-25)34(26)32-23-35(2)33-19-16-28(39-3)21-31(32)33/h4-19,21-23,30,34H,20H2,1-3H3/b26-22-/t30-,34+/m1/s1
InChIKeyNENRRNHCJMPRLG-COGNAXJHSA-N
XLogP7.55
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(Z)-[(2R,3S)-3-(4-chlorophenyl)-2-(1-methylindol-3-yl)cyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide
CID 139045681
N-(3,5-dimethoxyphenyl)-N-[(Z)-2-iodo-3-(1-methylindol-3-yl)prop-1-enyl]-4-methylbenzenesulfonamide
CID 132547171
5-methoxy-3-(5-methoxy-1-methyl-2,3-dihydroindol-2-yl)-1-methylindole
CID 177391980
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
3-(1,3-dioxolan-2-yl)-5-methoxy-1-methylindole
CID 131009926
N-(7-methoxy-2H-chromen-4-yl)-4-methyl-N-phenylbenzenesulfonamide
CID 142711780
5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 14403889
4-methoxy-N-(3-methoxyphenyl)-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]benzenesulfonamide
CID 90851608
N-[(E)-3-hydroxyprop-1-enyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 102471634
3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole
CID 11339335
6-methoxy-3-(4-methoxyphenyl)sulfonyl-1-methylquinolin-4-one
CID 18559299
N-[1-(4-methoxyphenyl)ethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 42841654

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(2R,3S)-2-(5-methoxy-1-methylindol-3-yl)-3-phenylcyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of N-[(Z)-[(2R,3S)-2-(5-methoxy-1-methylindol-3-yl)-3-phenylcyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide (CID 134953583) is N-[(Z)-[(2R,3S)-2-(5-methoxy-1-methylindol-3-yl)-3-phenylcyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-[(2R,3S)-2-(5-methoxy-1-methylindol-3-yl)-3-phenylcyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-[(2R,3S)-2-(5-methoxy-1-methylindol-3-yl)-3-phenylcyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide is COc1ccc2c(c1)c([C@H]1/C(=C\N(c3ccccc3)S(=O)(=O)c3ccc(C)cc3)C[C@@H]1c1ccccc1)cn2C.
What is the InChIKey of N-[(Z)-[(2R,3S)-2-(5-methoxy-1-methylindol-3-yl)-3-phenylcyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide?
The InChIKey is NENRRNHCJMPRLG-COGNAXJHSA-N. The full InChI is InChI=1S/C34H32N2O3S/c1-24-14-17-29(18-15-24)40(37,38)36(27-12-8-5-9-13-27)22-26-20-30(25-10-6-4-7-11-25)34(26)32-23-35(2)33-19-16-28(39-3)21-31(32)33/h4-19,21-23,30,34H,20H2,1-3H3/b26-22-/t30-,34+/m1/s1.
What are the key properties of N-[(Z)-[(2R,3S)-2-(5-methoxy-1-methylindol-3-yl)-3-phenylcyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide?
N-[(Z)-[(2R,3S)-2-(5-methoxy-1-methylindol-3-yl)-3-phenylcyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide has a molecular weight of 548.71 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(2R,3S)-2-(5-methoxy-1-methylindol-3-yl)-3-phenylcyclobutylidene]methyl]-4-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 134953583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).