4-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]butanoic acid

C12H18ClNO4S2 — CID 103099638

IUPAC4-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]butanoic acid
SMILESCc1cc(S(=O)(=O)N(CCCC(=O)O)C(C)C)sc1Cl
InChIInChI=1S/C12H18ClNO4S2/c1-8(2)14(6-4-5-10(15)16)20(17,18)11-7-9(3)12(13)19-11/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyGLTBYXWYOLRXLJ-UHFFFAOYSA-N
MW339.87 g/mol
LogP2.97
Rot. Bonds7

About 4-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]butanoic acid

4-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]butanoic acid (PubChem CID 103099638) has the molecular formula C12H18ClNO4S2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 4-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]butanoic acid
PubChem CID103099638
Molecular FormulaC12H18ClNO4S2
Molecular Weight339.87 g/mol
Exact Mass339.04
IUPAC Name4-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]butanoic acid
SMILESCc1cc(S(=O)(=O)N(CCCC(=O)O)C(C)C)sc1Cl
InChIInChI=1S/C12H18ClNO4S2/c1-8(2)14(6-4-5-10(15)16)20(17,18)11-7-9(3)12(13)19-11/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyGLTBYXWYOLRXLJ-UHFFFAOYSA-N
XLogP2.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829614
(2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid
CID 107266601
3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoic acid
CID 103099583
4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60828454
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
4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829440
5-chloro-4-methyl-N-(piperidin-3-ylmethyl)-N-propan-2-ylthiophene-2-sulfonamide
CID 106630961
4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid
CID 80742566
ethyl 3-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-methylamino]propanoate
CID 103100582
5-chloro-N-(2-chloroethyl)-4-methyl-N-propylthiophene-2-sulfonamide
CID 103100693
N-(2-bromoethyl)-5-chloro-N,4-dimethylthiophene-2-sulfonamide
CID 103100750

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]butanoic acid (CID 103099638) is 4-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]butanoic acid is Cc1cc(S(=O)(=O)N(CCCC(=O)O)C(C)C)sc1Cl.
What is the InChIKey of 4-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]butanoic acid?
The InChIKey is GLTBYXWYOLRXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4S2/c1-8(2)14(6-4-5-10(15)16)20(17,18)11-7-9(3)12(13)19-11/h7-8H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 4-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]butanoic acid?
4-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]butanoic acid has a molecular weight of 339.87 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 103099638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).