(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoate

C10H11ClNO4S- — CID 7393700

IUPAC(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoate
SMILESC[C@@H](C(=O)[O-])N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C10H12ClNO4S/c1-7(10(13)14)12(17(2,15)16)9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,13,14)/p-1/t7-/m0/s1
InChIKeyCGIDUVLBGIJSEL-ZETCQYMHSA-M
MW276.72 g/mol
LogP0.24
Rot. Bonds4

About (2S)-2-(3-chloro-N-methylsulfonylanilino)propanoate

(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoate (PubChem CID 7393700) has the molecular formula C10H11ClNO4S- and a molecular weight of 276.72 g/mol. Its IUPAC name is (2S)-2-(3-chloro-N-methylsulfonylanilino)propanoate.

Molecular Properties

Compound Name(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoate
PubChem CID7393700
Molecular FormulaC10H11ClNO4S-
Molecular Weight276.72 g/mol
Exact Mass276.01
IUPAC Name(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoate
SMILESC[C@@H](C(=O)[O-])N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C10H12ClNO4S/c1-7(10(13)14)12(17(2,15)16)9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,13,14)/p-1/t7-/m0/s1
InChIKeyCGIDUVLBGIJSEL-ZETCQYMHSA-M
XLogP0.24
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoic acid
CID 7393703
(2R)-2-(3-chloro-N-methylsulfonylanilino)propanamide
CID 7393668
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N,N-dimethylpropanamide
CID 40635196
2-(3-chloro-N-methylsulfonylanilino)-N-methylpropanamide
CID 2987852
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 124561243
2-(3-chloro-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 46771727
2-(3-chloro-N-methylsulfonylanilino)-N-(2-methylphenyl)propanamide
CID 53281520
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-(furan-2-ylmethyl)propanamide
CID 41032121
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-(2,4-dimethylphenyl)propanamide
CID 124561308
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-2-phenylpropyl]propanamide
CID 125064726
ethyl 4-[(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
CID 8991491
2-(3-chloro-N-methylsulfonylanilino)-N-[3-(2-chlorophenyl)propyl]propanamide
CID 132668690

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-N-methylsulfonylanilino)propanoate?
The IUPAC name of (2S)-2-(3-chloro-N-methylsulfonylanilino)propanoate (CID 7393700) is (2S)-2-(3-chloro-N-methylsulfonylanilino)propanoate.
What is the SMILES notation for (2S)-2-(3-chloro-N-methylsulfonylanilino)propanoate?
The canonical SMILES for (2S)-2-(3-chloro-N-methylsulfonylanilino)propanoate is C[C@@H](C(=O)[O-])N(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(3-chloro-N-methylsulfonylanilino)propanoate?
The InChIKey is CGIDUVLBGIJSEL-ZETCQYMHSA-M. The full InChI is InChI=1S/C10H12ClNO4S/c1-7(10(13)14)12(17(2,15)16)9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,13,14)/p-1/t7-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-N-methylsulfonylanilino)propanoate?
(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoate has a molecular weight of 276.72 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-N-methylsulfonylanilino)propanoate is sourced from PubChem (CID 7393700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).