(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide

C31H38ClN3O5S2 — CID 100555177

IUPAC(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C31H38ClN3O5S2/c1-5-7-19-33-31(37)23(3)34(21-24-11-10-12-25(32)20-24)30(36)22-35(28-13-8-9-14-29(28)40-6-2)42(38,39)27-17-15-26(41-4)16-18-27/h8-18,20,23H,5-7,19,21-22H2,1-4H3,(H,33,37)/t23-/m0/s1
InChIKeyDGVBFPHOWNBTDT-QHCPKHFHSA-N
MW632.25 g/mol
LogP5.99
Rot. Bonds15

About (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide

(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 100555177) has the molecular formula C31H38ClN3O5S2 and a molecular weight of 632.25 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID100555177
Molecular FormulaC31H38ClN3O5S2
Molecular Weight632.25 g/mol
Exact Mass631.19
IUPAC Name(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C31H38ClN3O5S2/c1-5-7-19-33-31(37)23(3)34(21-24-11-10-12-25(32)20-24)30(36)22-35(28-13-8-9-14-29(28)40-6-2)42(38,39)27-17-15-26(41-4)16-18-27/h8-18,20,23H,5-7,19,21-22H2,1-4H3,(H,33,37)/t23-/m0/s1
InChIKeyDGVBFPHOWNBTDT-QHCPKHFHSA-N
XLogP5.99
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.25
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)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

N-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132755093
2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133201369
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100637594
(2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125086517
2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132691176
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 100551723
(2S)-N-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100710612
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125094737
N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132639771
2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132758551
N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132750316
(2R)-N-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 100552618

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 100555177) is (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide is CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is DGVBFPHOWNBTDT-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H38ClN3O5S2/c1-5-7-19-33-31(37)23(3)34(21-24-11-10-12-25(32)20-24)30(36)22-35(28-13-8-9-14-29(28)40-6-2)42(38,39)27-17-15-26(41-4)16-18-27/h8-18,20,23H,5-7,19,21-22H2,1-4H3,(H,33,37)/t23-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide?
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 632.25 g/mol, XLogP of 5.99, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 100555177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).