(2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

C26H28ClN3O4S — CID 100658771

IUPAC(2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C26H28ClN3O4S/c1-28-26(32)24(17-20-11-5-3-6-12-20)29(18-21-13-7-4-8-14-21)25(31)19-30(35(2,33)34)23-16-10-9-15-22(23)27/h3-16,24H,17-19H2,1-2H3,(H,28,32)/t24-/m1/s1
InChIKeyLKNDHCWDTYSRSB-XMMPIXPASA-N
MW514.05 g/mol
LogP3.49
Rot. Bonds10

About (2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

(2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100658771) has the molecular formula C26H28ClN3O4S and a molecular weight of 514.05 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100658771
Molecular FormulaC26H28ClN3O4S
Molecular Weight514.05 g/mol
Exact Mass513.15
IUPAC Name(2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C26H28ClN3O4S/c1-28-26(32)24(17-20-11-5-3-6-12-20)29(18-21-13-7-4-8-14-21)25(31)19-30(35(2,33)34)23-16-10-9-15-22(23)27/h3-16,24H,17-19H2,1-2H3,(H,28,32)/t24-/m1/s1
InChIKeyLKNDHCWDTYSRSB-XMMPIXPASA-N
XLogP3.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100659698
(2S)-2-[benzyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100661049
(2S)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100581321
2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132625618
(2R)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100687824
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100678096
2-[(3-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132632517
2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132640258
(2R)-2-[benzyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100659724
(2S)-2-[(4-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100525077
2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132682991
(2R)-N-methyl-2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100670574

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 100658771) is (2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is LKNDHCWDTYSRSB-XMMPIXPASA-N. The full InChI is InChI=1S/C26H28ClN3O4S/c1-28-26(32)24(17-20-11-5-3-6-12-20)29(18-21-13-7-4-8-14-21)25(31)19-30(35(2,33)34)23-16-10-9-15-22(23)27/h3-16,24H,17-19H2,1-2H3,(H,28,32)/t24-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
(2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 514.05 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100658771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).