2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid

C13H18ClNO5S — CID 139021759

IUPAC2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NS(=O)(=O)c1cc(OC)ccc1Cl)C(=O)O
InChIInChI=1S/C13H18ClNO5S/c1-4-8(2)12(13(16)17)15-21(18,19)11-7-9(20-3)5-6-10(11)14/h5-8,12,15H,4H2,1-3H3,(H,16,17)
InChIKeyBVRXXNHXECKRPG-UHFFFAOYSA-N
MW335.81 g/mol
LogP2.13
Rot. Bonds7

About 2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid

2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid (PubChem CID 139021759) has the molecular formula C13H18ClNO5S and a molecular weight of 335.81 g/mol. Its IUPAC name is 2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid
PubChem CID139021759
Molecular FormulaC13H18ClNO5S
Molecular Weight335.81 g/mol
Exact Mass335.06
IUPAC Name2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NS(=O)(=O)c1cc(OC)ccc1Cl)C(=O)O
InChIInChI=1S/C13H18ClNO5S/c1-4-8(2)12(13(16)17)15-21(18,19)11-7-9(20-3)5-6-10(11)14/h5-8,12,15H,4H2,1-3H3,(H,16,17)
InChIKeyBVRXXNHXECKRPG-UHFFFAOYSA-N
XLogP2.13
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 105399638
(2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 103862725
5-[(1-carboxy-2-methylbutyl)sulfamoyl]-2-chlorobenzoic acid
CID 5120365
3-[[(1R,2R)-1-carboxylato-2-methylbutyl]sulfamoyl]-4-chlorobenzoate
CID 2327733
(2S,3S)-2-[(2-bromo-5-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 120666169
(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173816
(2S,3S)-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-methylpentanoic acid
CID 61137324
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721
2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid
CID 154800673
2-[(3-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43084241
2-[(5-chloro-2-cyanophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43245317
3-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
CID 138044228

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid (CID 139021759) is 2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid is CCC(C)C(NS(=O)(=O)c1cc(OC)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid?
The InChIKey is BVRXXNHXECKRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO5S/c1-4-8(2)12(13(16)17)15-21(18,19)11-7-9(20-3)5-6-10(11)14/h5-8,12,15H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid?
2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid has a molecular weight of 335.81 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid is sourced from PubChem (CID 139021759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).