6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-ethylhexanoic acid

C12H20ClN3O4S — CID 106314106

IUPAC6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-ethylhexanoic acid
SMILESCCC(CCNS(=O)(=O)c1c(Cl)cnn1C)CCC(=O)O
InChIInChI=1S/C12H20ClN3O4S/c1-3-9(4-5-11(17)18)6-7-15-21(19,20)12-10(13)8-14-16(12)2/h8-9,15H,3-7H2,1-2H3,(H,17,18)
InChIKeyWIYLTNTZFCFXFK-UHFFFAOYSA-N
MW337.83 g/mol
LogP1.63
Rot. Bonds9

About 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-ethylhexanoic acid

6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-ethylhexanoic acid (PubChem CID 106314106) has the molecular formula C12H20ClN3O4S and a molecular weight of 337.83 g/mol. Its IUPAC name is 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-ethylhexanoic acid.

Molecular Properties

Compound Name6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-ethylhexanoic acid
PubChem CID106314106
Molecular FormulaC12H20ClN3O4S
Molecular Weight337.83 g/mol
Exact Mass337.09
IUPAC Name6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-ethylhexanoic acid
SMILESCCC(CCNS(=O)(=O)c1c(Cl)cnn1C)CCC(=O)O
InChIInChI=1S/C12H20ClN3O4S/c1-3-9(4-5-11(17)18)6-7-15-21(19,20)12-10(13)8-14-16(12)2/h8-9,15H,3-7H2,1-2H3,(H,17,18)
InChIKeyWIYLTNTZFCFXFK-UHFFFAOYSA-N
XLogP1.63
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(2-iodoethyl)-1-methylpyrazole-5-sulfonamide
CID 106316125
3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]butanoic acid
CID 106139021
4-chloro-N-(4-cyanobutyl)-1-methylpyrazole-5-sulfonamide
CID 106150633
N-[2-(2-bromoethyl)pentyl]-4-chloro-1-methylpyrazole-5-sulfonamide
CID 114172636
methyl 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-2-iodopropanoate
CID 114172625
(2S)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]propanoic acid
CID 106139067
4-chloro-N-[2-(2-methoxyethylamino)ethyl]-1-methylpyrazole-5-sulfonamide
CID 114172502
4-chloro-N-[(3-chlorocyclobutyl)methyl]-1-methylpyrazole-5-sulfonamide
CID 106315973
4-chloro-N-[(1-hydroxycyclohexyl)methyl]-1-methylpyrazole-5-sulfonamide
CID 106150690
4-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-methylpyrazole-5-sulfonamide
CID 114150470
N-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106316093
4-chloro-N-(2-cyclopropyl-2-hydroxyethyl)-1-methylpyrazole-5-sulfonamide
CID 114150458

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-ethylhexanoic acid?
The IUPAC name of 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-ethylhexanoic acid (CID 106314106) is 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-ethylhexanoic acid.
What is the SMILES notation for 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-ethylhexanoic acid?
The canonical SMILES for 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-ethylhexanoic acid is CCC(CCNS(=O)(=O)c1c(Cl)cnn1C)CCC(=O)O.
What is the InChIKey of 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-ethylhexanoic acid?
The InChIKey is WIYLTNTZFCFXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O4S/c1-3-9(4-5-11(17)18)6-7-15-21(19,20)12-10(13)8-14-16(12)2/h8-9,15H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-ethylhexanoic acid?
6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-ethylhexanoic acid has a molecular weight of 337.83 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-4-ethylhexanoic acid is sourced from PubChem (CID 106314106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).