2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

C31H38ClN3O5S2 — CID 132697700

IUPAC2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)C(CC)C(=O)NC(C)C)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C31H38ClN3O5S2/c1-6-27(31(37)33-22(3)4)34(20-23-12-8-9-13-26(23)32)30(36)21-35(28-14-10-11-15-29(28)40-7-2)42(38,39)25-18-16-24(41-5)17-19-25/h8-19,22,27H,6-7,20-21H2,1-5H3,(H,33,37)
InChIKeyWYIHOTREBBNWAE-UHFFFAOYSA-N
MW632.25 g/mol
LogP5.99
Rot. Bonds14

About 2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132697700) has the molecular formula C31H38ClN3O5S2 and a molecular weight of 632.25 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
PubChem CID132697700
Molecular FormulaC31H38ClN3O5S2
Molecular Weight632.25 g/mol
Exact Mass631.19
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)C(CC)C(=O)NC(C)C)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C31H38ClN3O5S2/c1-6-27(31(37)33-22(3)4)34(20-23-12-8-9-13-26(23)32)30(36)21-35(28-14-10-11-15-29(28)40-7-2)42(38,39)25-18-16-24(41-5)17-19-25/h8-19,22,27H,6-7,20-21H2,1-5H3,(H,33,37)
InChIKeyWYIHOTREBBNWAE-UHFFFAOYSA-N
XLogP5.99
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

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

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132697925
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125051046
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132755796
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methylbutanamide
CID 132694556
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125068186
(2S)-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100504268
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132695584
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125110186
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125101012
2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132758551
2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132692780
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132695235

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (CID 132697700) is 2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccccc1Cl)C(CC)C(=O)NC(C)C)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is WYIHOTREBBNWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O5S2/c1-6-27(31(37)33-22(3)4)34(20-23-12-8-9-13-26(23)32)30(36)21-35(28-14-10-11-15-29(28)40-7-2)42(38,39)25-18-16-24(41-5)17-19-25/h8-19,22,27H,6-7,20-21H2,1-5H3,(H,33,37).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 632.25 g/mol, XLogP of 5.99, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132697700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).