N-[(5S)-5-(1H-indol-3-yl)-2-(4-methylphenyl)cyclopenten-1-yl]-N,4-dimethylbenzenesulfonamide

C56H56N4O4S2 — CID 139049979

IUPACN-[(5S)-5-(1H-indol-3-yl)-2-(4-methylphenyl)cyclopenten-1-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(C2=C(N(C)S(=O)(=O)c3ccc(C)cc3)[C@H](c3c[nH]c4ccccc34)CC2)cc1.Cc1ccc(C2=C(N(C)S(=O)(=O)c3ccc(C)cc3)[C@H](c3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/2C28H28N2O2S/c2*1-19-8-12-21(13-9-19)23-16-17-25(26-18-29-27-7-5-4-6-24(26)27)28(23)30(3)33(31,32)22-14-10-20(2)11-15-22/h2*4-15,18,25,29H,16-17H2,1-3H3/t2*25-/m00/s1
InChIKeyWIKKYLFZXVMBGK-TVYLAEMUSA-N
MW913.22 g/mol
LogP12.79
Rot. Bonds10

About N-[(5S)-5-(1H-indol-3-yl)-2-(4-methylphenyl)cyclopenten-1-yl]-N,4-dimethylbenzenesulfonamide

N-[(5S)-5-(1H-indol-3-yl)-2-(4-methylphenyl)cyclopenten-1-yl]-N,4-dimethylbenzenesulfonamide (PubChem CID 139049979) has the molecular formula C56H56N4O4S2 and a molecular weight of 913.22 g/mol. Its IUPAC name is N-[(5S)-5-(1H-indol-3-yl)-2-(4-methylphenyl)cyclopenten-1-yl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5S)-5-(1H-indol-3-yl)-2-(4-methylphenyl)cyclopenten-1-yl]-N,4-dimethylbenzenesulfonamide
PubChem CID139049979
Molecular FormulaC56H56N4O4S2
Molecular Weight913.22 g/mol
Exact Mass912.37
IUPAC NameN-[(5S)-5-(1H-indol-3-yl)-2-(4-methylphenyl)cyclopenten-1-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(C2=C(N(C)S(=O)(=O)c3ccc(C)cc3)[C@H](c3c[nH]c4ccccc34)CC2)cc1.Cc1ccc(C2=C(N(C)S(=O)(=O)c3ccc(C)cc3)[C@H](c3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/2C28H28N2O2S/c2*1-19-8-12-21(13-9-19)23-16-17-25(26-18-29-27-7-5-4-6-24(26)27)28(23)30(3)33(31,32)22-14-10-20(2)11-15-22/h2*4-15,18,25,29H,16-17H2,1-3H3/t2*25-/m00/s1
InChIKeyWIKKYLFZXVMBGK-TVYLAEMUSA-N
XLogP12.79
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.22
LogP ≤ 512.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-(3-Indolyl)ethyl)-P-toluenesulfonamide
CID 2737722
N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 2475352
pyrrolidinylindole, (R)-5b
CID 11351089
N-[2-(1H-Indol-3-yl)-ethyl]4-pentyl-benzenesulfonamide
CID 3775371
1-(p-Toluenesulfonyl)tryptamine
CID 14571158
N-[2-(1H-indol-3-yl)ethyl]-4-(2-methylphenyl)benzene-1-sulfonamide
CID 24825381
N-[2-(1H-indol-3-yl)ethyl]-4-(3-methylphenyl)benzene-1-sulfonamide
CID 24825382
4-(4-ethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]benzene-1-sulfonamide
CID 24825383
N-[2-(1H-indol-3-yl)ethyl]-4-[4-(propan-2-yl)phenyl]benzene-1-sulfonamide
CID 24825384
4-(4-butylphenyl)-N-[2-(1H-indol-3-yl)ethyl]benzene-1-sulfonamide
CID 24825385
N-[2-(1H-indol-3-yl)ethyl]-4-[4-(2-methylpropyl)phenyl]benzene-1-sulfonamide
CID 24825386
4-(4-tert-butylphenyl)-N-[2-(1H-indol-3-yl)ethyl]benzene-1-sulfonamide
CID 24825387

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-(1H-indol-3-yl)-2-(4-methylphenyl)cyclopenten-1-yl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(5S)-5-(1H-indol-3-yl)-2-(4-methylphenyl)cyclopenten-1-yl]-N,4-dimethylbenzenesulfonamide (CID 139049979) is N-[(5S)-5-(1H-indol-3-yl)-2-(4-methylphenyl)cyclopenten-1-yl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(5S)-5-(1H-indol-3-yl)-2-(4-methylphenyl)cyclopenten-1-yl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(5S)-5-(1H-indol-3-yl)-2-(4-methylphenyl)cyclopenten-1-yl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(C2=C(N(C)S(=O)(=O)c3ccc(C)cc3)[C@H](c3c[nH]c4ccccc34)CC2)cc1.Cc1ccc(C2=C(N(C)S(=O)(=O)c3ccc(C)cc3)[C@H](c3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of N-[(5S)-5-(1H-indol-3-yl)-2-(4-methylphenyl)cyclopenten-1-yl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is WIKKYLFZXVMBGK-TVYLAEMUSA-N. The full InChI is InChI=1S/2C28H28N2O2S/c2*1-19-8-12-21(13-9-19)23-16-17-25(26-18-29-27-7-5-4-6-24(26)27)28(23)30(3)33(31,32)22-14-10-20(2)11-15-22/h2*4-15,18,25,29H,16-17H2,1-3H3/t2*25-/m00/s1.
What are the key properties of N-[(5S)-5-(1H-indol-3-yl)-2-(4-methylphenyl)cyclopenten-1-yl]-N,4-dimethylbenzenesulfonamide?
N-[(5S)-5-(1H-indol-3-yl)-2-(4-methylphenyl)cyclopenten-1-yl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 913.22 g/mol, XLogP of 12.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-(1H-indol-3-yl)-2-(4-methylphenyl)cyclopenten-1-yl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 139049979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).