(3S)-3-[2-[[4-(3-chlorophenyl)phenyl]methyl-methylsulfonylamino]propanoylamino]-3-cyanopropanamide

C21H23ClN4O4S — CID 127041612

IUPAC(3S)-3-[2-[[4-(3-chlorophenyl)phenyl]methyl-methylsulfonylamino]propanoylamino]-3-cyanopropanamide
SMILESCC(C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2cccc(Cl)c2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H23ClN4O4S/c1-14(21(28)25-19(12-23)11-20(24)27)26(31(2,29)30)13-15-6-8-16(9-7-15)17-4-3-5-18(22)10-17/h3-10,14,19H,11,13H2,1-2H3,(H2,24,27)(H,25,28)/t14?,19-/m0/s1
InChIKeyMRRLKMSYZWBUJJ-PKDNWHCCSA-N
MW462.96 g/mol
LogP2.04
Rot. Bonds9

About (3S)-3-[2-[[4-(3-chlorophenyl)phenyl]methyl-methylsulfonylamino]propanoylamino]-3-cyanopropanamide

(3S)-3-[2-[[4-(3-chlorophenyl)phenyl]methyl-methylsulfonylamino]propanoylamino]-3-cyanopropanamide (PubChem CID 127041612) has the molecular formula C21H23ClN4O4S and a molecular weight of 462.96 g/mol. Its IUPAC name is (3S)-3-[2-[[4-(3-chlorophenyl)phenyl]methyl-methylsulfonylamino]propanoylamino]-3-cyanopropanamide.

Molecular Properties

Compound Name(3S)-3-[2-[[4-(3-chlorophenyl)phenyl]methyl-methylsulfonylamino]propanoylamino]-3-cyanopropanamide
PubChem CID127041612
Molecular FormulaC21H23ClN4O4S
Molecular Weight462.96 g/mol
Exact Mass462.11
IUPAC Name(3S)-3-[2-[[4-(3-chlorophenyl)phenyl]methyl-methylsulfonylamino]propanoylamino]-3-cyanopropanamide
SMILESCC(C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2cccc(Cl)c2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H23ClN4O4S/c1-14(21(28)25-19(12-23)11-20(24)27)26(31(2,29)30)13-15-6-8-16(9-7-15)17-4-3-5-18(22)10-17/h3-10,14,19H,11,13H2,1-2H3,(H2,24,27)(H,25,28)/t14?,19-/m0/s1
InChIKeyMRRLKMSYZWBUJJ-PKDNWHCCSA-N
XLogP2.04
TPSA133.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[[4-(3-chlorophenyl)phenyl]methyl-methylsulfonylamino]propanoylamino]-3-cyanopropanamide?
The IUPAC name of (3S)-3-[2-[[4-(3-chlorophenyl)phenyl]methyl-methylsulfonylamino]propanoylamino]-3-cyanopropanamide (CID 127041612) is (3S)-3-[2-[[4-(3-chlorophenyl)phenyl]methyl-methylsulfonylamino]propanoylamino]-3-cyanopropanamide.
What is the SMILES notation for (3S)-3-[2-[[4-(3-chlorophenyl)phenyl]methyl-methylsulfonylamino]propanoylamino]-3-cyanopropanamide?
The canonical SMILES for (3S)-3-[2-[[4-(3-chlorophenyl)phenyl]methyl-methylsulfonylamino]propanoylamino]-3-cyanopropanamide is CC(C(=O)N[C@H](C#N)CC(N)=O)N(Cc1ccc(-c2cccc(Cl)c2)cc1)S(C)(=O)=O.
What is the InChIKey of (3S)-3-[2-[[4-(3-chlorophenyl)phenyl]methyl-methylsulfonylamino]propanoylamino]-3-cyanopropanamide?
The InChIKey is MRRLKMSYZWBUJJ-PKDNWHCCSA-N. The full InChI is InChI=1S/C21H23ClN4O4S/c1-14(21(28)25-19(12-23)11-20(24)27)26(31(2,29)30)13-15-6-8-16(9-7-15)17-4-3-5-18(22)10-17/h3-10,14,19H,11,13H2,1-2H3,(H2,24,27)(H,25,28)/t14?,19-/m0/s1.
What are the key properties of (3S)-3-[2-[[4-(3-chlorophenyl)phenyl]methyl-methylsulfonylamino]propanoylamino]-3-cyanopropanamide?
(3S)-3-[2-[[4-(3-chlorophenyl)phenyl]methyl-methylsulfonylamino]propanoylamino]-3-cyanopropanamide has a molecular weight of 462.96 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[[4-(3-chlorophenyl)phenyl]methyl-methylsulfonylamino]propanoylamino]-3-cyanopropanamide is sourced from PubChem (CID 127041612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).