2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide

C22H28ClN3O4S — CID 132676788

IUPAC2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C22H28ClN3O4S/c1-15-10-16(2)12-19(11-15)26(31(5,29)30)14-21(27)25(17(3)22(28)24-4)13-18-8-6-7-9-20(18)23/h6-12,17H,13-14H2,1-5H3,(H,24,28)
InChIKeyBPKOWXNZVXROGL-UHFFFAOYSA-N
MW466.00 g/mol
LogP2.89
Rot. Bonds8

About 2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide

2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 132676788) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
PubChem CID132676788
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C22H28ClN3O4S/c1-15-10-16(2)12-19(11-15)26(31(5,29)30)14-21(27)25(17(3)22(28)24-4)13-18-8-6-7-9-20(18)23/h6-12,17H,13-14H2,1-5H3,(H,24,28)
InChIKeyBPKOWXNZVXROGL-UHFFFAOYSA-N
XLogP2.89
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132675134
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132678506
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132679047
2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192443
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125051041
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125089573
(2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100626233
2-[(4-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132620688
2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132943468
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132736791
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132691805
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132945690

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide (CID 132676788) is 2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is BPKOWXNZVXROGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4S/c1-15-10-16(2)12-19(11-15)26(31(5,29)30)14-21(27)25(17(3)22(28)24-4)13-18-8-6-7-9-20(18)23/h6-12,17H,13-14H2,1-5H3,(H,24,28).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide?
2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 466.00 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132676788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).