(E)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propan-2-ylethenesulfonamide

C24H28N2O2S — CID 6307053

IUPAC(E)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propan-2-ylethenesulfonamide
SMILESCc1cccc(Cn2cccc2CN(C(C)C)S(=O)(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C24H28N2O2S/c1-20(2)26(29(27,28)16-14-22-10-5-4-6-11-22)19-24-13-8-15-25(24)18-23-12-7-9-21(3)17-23/h4-17,20H,18-19H2,1-3H3/b16-14+
InChIKeyTYODBKUMLSVFQK-JQIJEIRASA-N
MW408.57 g/mol
LogP5.06
Rot. Bonds8

About (E)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propan-2-ylethenesulfonamide

(E)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propan-2-ylethenesulfonamide (PubChem CID 6307053) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is (E)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propan-2-ylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propan-2-ylethenesulfonamide
PubChem CID6307053
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name(E)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propan-2-ylethenesulfonamide
SMILESCc1cccc(Cn2cccc2CN(C(C)C)S(=O)(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C24H28N2O2S/c1-20(2)26(29(27,28)16-14-22-10-5-4-6-11-22)19-24-13-8-15-25(24)18-23-12-7-9-21(3)17-23/h4-17,20H,18-19H2,1-3H3/b16-14+
InChIKeyTYODBKUMLSVFQK-JQIJEIRASA-N
XLogP5.06
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-N-benzyl-2-(4-methylphenyl)-N-propan-2-ylethenesulfonamide
CID 52697174
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenyl-N-propan-2-ylpropanamide
CID 4567945
2,2-dimethyl-N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 5015659
ethyl 2-[[(2R)-3-methylbutan-2-yl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]acetate
CID 7271549
ethyl 2-[[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl-propan-2-ylcarbamoyl]amino]acetate
CID 3297268
N-[(2-fluorophenyl)methyl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-phenylmethanamine
CID 7373189
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide
CID 42776847
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 4660975
2,2-dichloro-N-[(2R)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 98233144
4-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 3453162
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide
CID 42759810
3,5-dimethoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 4011356

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propan-2-ylethenesulfonamide?
The IUPAC name of (E)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propan-2-ylethenesulfonamide (CID 6307053) is (E)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propan-2-ylethenesulfonamide.
What is the SMILES notation for (E)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propan-2-ylethenesulfonamide?
The canonical SMILES for (E)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propan-2-ylethenesulfonamide is Cc1cccc(Cn2cccc2CN(C(C)C)S(=O)(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of (E)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propan-2-ylethenesulfonamide?
The InChIKey is TYODBKUMLSVFQK-JQIJEIRASA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-20(2)26(29(27,28)16-14-22-10-5-4-6-11-22)19-24-13-8-15-25(24)18-23-12-7-9-21(3)17-23/h4-17,20H,18-19H2,1-3H3/b16-14+.
What are the key properties of (E)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propan-2-ylethenesulfonamide?
(E)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propan-2-ylethenesulfonamide has a molecular weight of 408.57 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propan-2-ylethenesulfonamide is sourced from PubChem (CID 6307053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).