N-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide

C36H41N3O6S — CID 132756857

IUPACN-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H41N3O6S/c1-5-6-23-37-36(41)28(3)38(25-29-11-10-14-33(24-29)44-4)35(40)26-39(46(42,43)34-21-15-27(2)16-22-34)30-17-19-32(20-18-30)45-31-12-8-7-9-13-31/h7-22,24,28H,5-6,23,25-26H2,1-4H3,(H,37,41)
InChIKeyASDFIQDNSLIOBK-UHFFFAOYSA-N
MW643.81 g/mol
LogP6.32
Rot. Bonds15

About N-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide

N-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide (PubChem CID 132756857) has the molecular formula C36H41N3O6S and a molecular weight of 643.81 g/mol. Its IUPAC name is N-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
PubChem CID132756857
Molecular FormulaC36H41N3O6S
Molecular Weight643.81 g/mol
Exact Mass643.27
IUPAC NameN-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H41N3O6S/c1-5-6-23-37-36(41)28(3)38(25-29-11-10-14-33(24-29)44-4)35(40)26-39(46(42,43)34-21-15-27(2)16-22-34)30-17-19-32(20-18-30)45-31-12-8-7-9-13-31/h7-22,24,28H,5-6,23,25-26H2,1-4H3,(H,37,41)
InChIKeyASDFIQDNSLIOBK-UHFFFAOYSA-N
XLogP6.32
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.81
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide 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

(2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125080425
2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132756847
2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-butylpropanamide
CID 133152007
2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylpropanamide
CID 132738830
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
CID 100607028
N-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133204594
(2S)-N-butyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100707983
(2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide
CID 100610135
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100707118
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide
CID 132743967
2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132745917
(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125069844

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?
The IUPAC name of N-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide (CID 132756857) is N-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?
The InChIKey is ASDFIQDNSLIOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O6S/c1-5-6-23-37-36(41)28(3)38(25-29-11-10-14-33(24-29)44-4)35(40)26-39(46(42,43)34-21-15-27(2)16-22-34)30-17-19-32(20-18-30)45-31-12-8-7-9-13-31/h7-22,24,28H,5-6,23,25-26H2,1-4H3,(H,37,41).
What are the key properties of N-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?
N-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide has a molecular weight of 643.81 g/mol, XLogP of 6.32, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132756857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).