(2R)-2-[(S)-(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-5-(dimethylamino)-5-oxopentanoic acid

C21H25ClN2O5S — CID 122378103

IUPAC(2R)-2-[(S)-(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-5-(dimethylamino)-5-oxopentanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](c2ccc(Cl)cc2)[C@@H](CCC(=O)N(C)C)C(=O)O)cc1
InChIInChI=1S/C21H25ClN2O5S/c1-14-4-10-17(11-5-14)30(28,29)23-20(15-6-8-16(22)9-7-15)18(21(26)27)12-13-19(25)24(2)3/h4-11,18,20,23H,12-13H2,1-3H3,(H,26,27)/t18-,20-/m1/s1
InChIKeyZSCMBKMRDRFLCA-UYAOXDASSA-N
MW452.96 g/mol
LogP3.24
Rot. Bonds9

About (2R)-2-[(S)-(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-5-(dimethylamino)-5-oxopentanoic acid

(2R)-2-[(S)-(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-5-(dimethylamino)-5-oxopentanoic acid (PubChem CID 122378103) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is (2R)-2-[(S)-(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-5-(dimethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(S)-(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-5-(dimethylamino)-5-oxopentanoic acid
PubChem CID122378103
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Name(2R)-2-[(S)-(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-5-(dimethylamino)-5-oxopentanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](c2ccc(Cl)cc2)[C@@H](CCC(=O)N(C)C)C(=O)O)cc1
InChIInChI=1S/C21H25ClN2O5S/c1-14-4-10-17(11-5-14)30(28,29)23-20(15-6-8-16(22)9-7-15)18(21(26)27)12-13-19(25)24(2)3/h4-11,18,20,23H,12-13H2,1-3H3,(H,26,27)/t18-,20-/m1/s1
InChIKeyZSCMBKMRDRFLCA-UYAOXDASSA-N
XLogP3.24
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
4-[(1R,2S)-2-carboxy-2-hydroxy-1-[(4-methylphenyl)sulfonylamino]ethyl]benzoic acid
CID 11199818
N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 46598912
ethyl 2-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 24777338
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
N-[(1S,2S)-1-(4-chlorophenyl)-2-methylbut-3-enyl]-4-methylbenzenesulfonamide
CID 11382505
N-[1-(4-chlorophenyl)-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 102575603
2-hydroxy-N,N-dimethyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 11013907
(2S,3R)-2-hydroxy-N,N-dimethyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 15364003
N-[(4-chlorophenyl)methyl]-3-hydroxy-N-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 112771116
1-(4-chlorophenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,2-diphenylethyl]urea
CID 15231970
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-5-(dimethylamino)-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[(S)-(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-5-(dimethylamino)-5-oxopentanoic acid (CID 122378103) is (2R)-2-[(S)-(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-5-(dimethylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[(S)-(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-5-(dimethylamino)-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[(S)-(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-5-(dimethylamino)-5-oxopentanoic acid is Cc1ccc(S(=O)(=O)N[C@H](c2ccc(Cl)cc2)[C@@H](CCC(=O)N(C)C)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[(S)-(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-5-(dimethylamino)-5-oxopentanoic acid?
The InChIKey is ZSCMBKMRDRFLCA-UYAOXDASSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-14-4-10-17(11-5-14)30(28,29)23-20(15-6-8-16(22)9-7-15)18(21(26)27)12-13-19(25)24(2)3/h4-11,18,20,23H,12-13H2,1-3H3,(H,26,27)/t18-,20-/m1/s1.
What are the key properties of (2R)-2-[(S)-(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-5-(dimethylamino)-5-oxopentanoic acid?
(2R)-2-[(S)-(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-5-(dimethylamino)-5-oxopentanoic acid has a molecular weight of 452.96 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-5-(dimethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 122378103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).