2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methylbutanamide

C22H29ClN4O4S — CID 132677166

IUPAC2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIInChI=1S/C22H29ClN4O4S/c1-5-20(22(29)24-2)26(15-17-11-13-18(23)14-12-17)21(28)16-27(32(30,31)25(3)4)19-9-7-6-8-10-19/h6-14,20H,5,15-16H2,1-4H3,(H,24,29)
InChIKeyUXZURTFZSKRYRY-UHFFFAOYSA-N
MW481.02 g/mol
LogP2.51
Rot. Bonds10

About 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methylbutanamide

2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methylbutanamide (PubChem CID 132677166) has the molecular formula C22H29ClN4O4S and a molecular weight of 481.02 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methylbutanamide
PubChem CID132677166
Molecular FormulaC22H29ClN4O4S
Molecular Weight481.02 g/mol
Exact Mass480.16
IUPAC Name2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIInChI=1S/C22H29ClN4O4S/c1-5-20(22(29)24-2)26(15-17-11-13-18(23)14-12-17)21(28)16-27(32(30,31)25(3)4)19-9-7-6-8-10-19/h6-14,20H,5,15-16H2,1-4H3,(H,24,29)
InChIKeyUXZURTFZSKRYRY-UHFFFAOYSA-N
XLogP2.51
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.02
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]butanamide
CID 125085127
2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methylbutanamide
CID 132682315
2-[benzyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-propylbutanamide
CID 132943886
(2R)-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561109
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 100637767
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 100637752
2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132622466
2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132676796
2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132678163
2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132631454
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125104361
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100587436

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methylbutanamide (CID 132677166) is 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methylbutanamide?
The InChIKey is UXZURTFZSKRYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O4S/c1-5-20(22(29)24-2)26(15-17-11-13-18(23)14-12-17)21(28)16-27(32(30,31)25(3)4)19-9-7-6-8-10-19/h6-14,20H,5,15-16H2,1-4H3,(H,24,29).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methylbutanamide?
2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methylbutanamide has a molecular weight of 481.02 g/mol, XLogP of 2.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132677166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).