(2S)-4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid

C9H12ClNO5S2 — CID 103215118

IUPAC(2S)-4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
SMILESCc1cc(S(=O)(=O)NCC[C@H](O)C(=O)O)sc1Cl
InChIInChI=1S/C9H12ClNO5S2/c1-5-4-7(17-8(5)10)18(15,16)11-3-2-6(12)9(13)14/h4,6,11-12H,2-3H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyKNANORNJWDNJFN-LURJTMIESA-N
MW313.78 g/mol
LogP0.82
Rot. Bonds6

About (2S)-4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid

(2S)-4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid (PubChem CID 103215118) has the molecular formula C9H12ClNO5S2 and a molecular weight of 313.78 g/mol. Its IUPAC name is (2S)-4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
PubChem CID103215118
Molecular FormulaC9H12ClNO5S2
Molecular Weight313.78 g/mol
Exact Mass312.98
IUPAC Name(2S)-4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
SMILESCc1cc(S(=O)(=O)NCC[C@H](O)C(=O)O)sc1Cl
InChIInChI=1S/C9H12ClNO5S2/c1-5-4-7(17-8(5)10)18(15,16)11-3-2-6(12)9(13)14/h4,6,11-12H,2-3H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyKNANORNJWDNJFN-LURJTMIESA-N
XLogP0.82
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-(3-hydroxybutyl)-4-methylthiophene-2-sulfonamide
CID 103100218
4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 104936210
3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoic acid
CID 103099583
4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 107835282
(2S)-4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934085
5-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-methylpentanoic acid
CID 103099828
2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pentanedioic acid
CID 103099643
(2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
CID 104933998
N-(4-bromobutyl)-5-chloro-4-methylthiophene-2-sulfonamide
CID 106846774
5-chloro-N-(3-ethyl-2-hydroxypentyl)-4-methylthiophene-2-sulfonamide
CID 103270087
5-chloro-N-[2-(2-hydroxyethoxy)ethyl]-4-methylthiophene-2-sulfonamide
CID 103100201
(2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid
CID 107266601

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid (CID 103215118) is (2S)-4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid is Cc1cc(S(=O)(=O)NCC[C@H](O)C(=O)O)sc1Cl.
What is the InChIKey of (2S)-4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid?
The InChIKey is KNANORNJWDNJFN-LURJTMIESA-N. The full InChI is InChI=1S/C9H12ClNO5S2/c1-5-4-7(17-8(5)10)18(15,16)11-3-2-6(12)9(13)14/h4,6,11-12H,2-3H2,1H3,(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid?
(2S)-4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid has a molecular weight of 313.78 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 103215118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).