2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide

C28H32ClN3O4S2 — CID 132692057

IUPAC2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C28H32ClN3O4S2/c1-5-26(28(34)30-3)31(18-21-8-6-7-9-25(21)29)27(33)19-32(22-12-10-20(2)11-13-22)38(35,36)24-16-14-23(37-4)15-17-24/h6-17,26H,5,18-19H2,1-4H3,(H,30,34)
InChIKeyNRDJYEHNTMNYGA-UHFFFAOYSA-N
MW574.17 g/mol
LogP5.12
Rot. Bonds11

About 2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide

2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide (PubChem CID 132692057) has the molecular formula C28H32ClN3O4S2 and a molecular weight of 574.17 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
PubChem CID132692057
Molecular FormulaC28H32ClN3O4S2
Molecular Weight574.17 g/mol
Exact Mass573.15
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C28H32ClN3O4S2/c1-5-26(28(34)30-3)31(18-21-8-6-7-9-25(21)29)27(33)19-32(22-12-10-20(2)11-13-22)38(35,36)24-16-14-23(37-4)15-17-24/h6-17,26H,5,18-19H2,1-4H3,(H,30,34)
InChIKeyNRDJYEHNTMNYGA-UHFFFAOYSA-N
XLogP5.12
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.17
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132689459
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125091303
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133220968
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide
CID 132696021
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100599853
2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132756163
2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132688993
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564408
2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132693047
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 125082212
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125074608
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132694170

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide (CID 132692057) is 2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?
The InChIKey is NRDJYEHNTMNYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O4S2/c1-5-26(28(34)30-3)31(18-21-8-6-7-9-25(21)29)27(33)19-32(22-12-10-20(2)11-13-22)38(35,36)24-16-14-23(37-4)15-17-24/h6-17,26H,5,18-19H2,1-4H3,(H,30,34).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?
2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide has a molecular weight of 574.17 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132692057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).