[(Z)-1-[benzyl-(4-methylphenyl)sulfonylamino]-2-phenylethenyl] 3,5-dimethoxybenzoate

C31H29NO6S — CID 177385033

IUPAC[(Z)-1-[benzyl-(4-methylphenyl)sulfonylamino]-2-phenylethenyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)O/C(=C\c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C31H29NO6S/c1-23-14-16-29(17-15-23)39(34,35)32(22-25-12-8-5-9-13-25)30(18-24-10-6-4-7-11-24)38-31(33)26-19-27(36-2)21-28(20-26)37-3/h4-21H,22H2,1-3H3/b30-18-
InChIKeyNTARQPQTJRAQDS-YKQZZPSBSA-N
MW543.64 g/mol
LogP6.06
Rot. Bonds10

About [(Z)-1-[benzyl-(4-methylphenyl)sulfonylamino]-2-phenylethenyl] 3,5-dimethoxybenzoate

[(Z)-1-[benzyl-(4-methylphenyl)sulfonylamino]-2-phenylethenyl] 3,5-dimethoxybenzoate (PubChem CID 177385033) has the molecular formula C31H29NO6S and a molecular weight of 543.64 g/mol. Its IUPAC name is [(Z)-1-[benzyl-(4-methylphenyl)sulfonylamino]-2-phenylethenyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(Z)-1-[benzyl-(4-methylphenyl)sulfonylamino]-2-phenylethenyl] 3,5-dimethoxybenzoate
PubChem CID177385033
Molecular FormulaC31H29NO6S
Molecular Weight543.64 g/mol
Exact Mass543.17
IUPAC Name[(Z)-1-[benzyl-(4-methylphenyl)sulfonylamino]-2-phenylethenyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)O/C(=C\c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C31H29NO6S/c1-23-14-16-29(17-15-23)39(34,35)32(22-25-12-8-5-9-13-25)30(18-24-10-6-4-7-11-24)38-31(33)26-19-27(36-2)21-28(20-26)37-3/h4-21H,22H2,1-3H3/b30-18-
InChIKeyNTARQPQTJRAQDS-YKQZZPSBSA-N
XLogP6.06
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(Z)-1-[benzyl-(4-methylphenyl)sulfonylamino]-2-phenylethenyl] 3,5-dimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate
CID 177422417
N-(4-ethylphenyl)-3,5-dimethoxy-N-(4-methylphenyl)sulfonylbenzamide
CID 19211422
N-benzyl-N-[(E)-1-(4-methoxyphenyl)-2-naphthalen-1-yl-2-phenylethenyl]-4-methylbenzenesulfonamide
CID 154720580
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-benzyl-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 1100135
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
N-benzyl-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 43995446
N-benzyl-N-[(2R,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide
CID 102047940
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 18073894
(2S)-2-[2-(3-methoxyphenyl)ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 70830666
N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 2884976

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[benzyl-(4-methylphenyl)sulfonylamino]-2-phenylethenyl] 3,5-dimethoxybenzoate?
The IUPAC name of [(Z)-1-[benzyl-(4-methylphenyl)sulfonylamino]-2-phenylethenyl] 3,5-dimethoxybenzoate (CID 177385033) is [(Z)-1-[benzyl-(4-methylphenyl)sulfonylamino]-2-phenylethenyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [(Z)-1-[benzyl-(4-methylphenyl)sulfonylamino]-2-phenylethenyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [(Z)-1-[benzyl-(4-methylphenyl)sulfonylamino]-2-phenylethenyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)O/C(=C\c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of [(Z)-1-[benzyl-(4-methylphenyl)sulfonylamino]-2-phenylethenyl] 3,5-dimethoxybenzoate?
The InChIKey is NTARQPQTJRAQDS-YKQZZPSBSA-N. The full InChI is InChI=1S/C31H29NO6S/c1-23-14-16-29(17-15-23)39(34,35)32(22-25-12-8-5-9-13-25)30(18-24-10-6-4-7-11-24)38-31(33)26-19-27(36-2)21-28(20-26)37-3/h4-21H,22H2,1-3H3/b30-18-.
What are the key properties of [(Z)-1-[benzyl-(4-methylphenyl)sulfonylamino]-2-phenylethenyl] 3,5-dimethoxybenzoate?
[(Z)-1-[benzyl-(4-methylphenyl)sulfonylamino]-2-phenylethenyl] 3,5-dimethoxybenzoate has a molecular weight of 543.64 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[benzyl-(4-methylphenyl)sulfonylamino]-2-phenylethenyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 177385033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).