ethyl 3-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylbenzoate

C26H29NO4S — CID 3517997

IUPACethyl 3-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C26H29NO4S/c1-5-31-26(28)24-12-9-13-25(20(24)4)27(18-21-10-7-6-8-11-21)32(29,30)23-16-14-22(15-17-23)19(2)3/h6-17,19H,5,18H2,1-4H3
InChIKeyPVMLXSBUQSINHI-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.69
Rot. Bonds8

About ethyl 3-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylbenzoate

ethyl 3-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylbenzoate (PubChem CID 3517997) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is ethyl 3-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylbenzoate
PubChem CID3517997
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Nameethyl 3-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C26H29NO4S/c1-5-31-26(28)24-12-9-13-25(20(24)4)27(18-21-10-7-6-8-11-21)32(29,30)23-16-14-22(15-17-23)19(2)3/h6-17,19H,5,18H2,1-4H3
InChIKeyPVMLXSBUQSINHI-UHFFFAOYSA-N
XLogP5.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylbenzoate 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

ethyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]benzoate
CID 1365080
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 92675422
ethyl 3-[(4-fluorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]-2-methylbenzoate
CID 100505339
2-[benzenesulfonyl(benzyl)amino]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide
CID 100632108
2-[benzenesulfonyl(benzyl)amino]-N-propan-2-ylbenzamide
CID 1203953
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 94862659
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 46764222
2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate
CID 6968685
ethyl 4-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate
CID 92674614
methyl 3-[(2-ethoxy-2-oxoethyl)-(4-fluorophenyl)sulfonylamino]-2-methylbenzoate
CID 100504404
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
CID 99644735
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 133165406

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylbenzoate?
The IUPAC name of ethyl 3-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylbenzoate (CID 3517997) is ethyl 3-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylbenzoate is CCOC(=O)c1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C(C)C)cc2)c1C.
What is the InChIKey of ethyl 3-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylbenzoate?
The InChIKey is PVMLXSBUQSINHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-5-31-26(28)24-12-9-13-25(20(24)4)27(18-21-10-7-6-8-11-21)32(29,30)23-16-14-22(15-17-23)19(2)3/h6-17,19H,5,18H2,1-4H3.
What are the key properties of ethyl 3-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylbenzoate?
ethyl 3-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylbenzoate has a molecular weight of 451.59 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylbenzoate is sourced from PubChem (CID 3517997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).