1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid

C14H16ClN3O4S2 — CID 132972667

IUPAC1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCCC(n3cc(C(=O)O)cn3)C2)sc1Cl
InChIInChI=1S/C14H16ClN3O4S2/c1-9-5-12(23-13(9)15)24(21,22)17-4-2-3-11(8-17)18-7-10(6-16-18)14(19)20/h5-7,11H,2-4,8H2,1H3,(H,19,20)
InChIKeyIBIKCHJQQHCSMT-UHFFFAOYSA-N
MW389.89 g/mol
LogP2.63
Rot. Bonds4

About 1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid

1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid (PubChem CID 132972667) has the molecular formula C14H16ClN3O4S2 and a molecular weight of 389.89 g/mol. Its IUPAC name is 1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid
PubChem CID132972667
Molecular FormulaC14H16ClN3O4S2
Molecular Weight389.89 g/mol
Exact Mass389.03
IUPAC Name1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCCC(n3cc(C(=O)O)cn3)C2)sc1Cl
InChIInChI=1S/C14H16ClN3O4S2/c1-9-5-12(23-13(9)15)24(21,22)17-4-2-3-11(8-17)18-7-10(6-16-18)14(19)20/h5-7,11H,2-4,8H2,1H3,(H,19,20)
InChIKeyIBIKCHJQQHCSMT-UHFFFAOYSA-N
XLogP2.63
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid
CID 138044069
ethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 103100561
[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol
CID 103100198
(3S)-1-(5-chloro-4-methylthiophen-2-yl)sulfonylpyrrolidin-3-amine
CID 103100505
1-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid
CID 131961482
1-[1-(3-methylbenzoyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 166193415
1-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 75514798
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperidine-3-carboxylic acid
CID 103099706
(3S)-1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperazine
CID 103100544
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106054
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 79988524
1-[(3S)-1-(3-methylfuran-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 97332238

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid (CID 132972667) is 1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid is Cc1cc(S(=O)(=O)N2CCCC(n3cc(C(=O)O)cn3)C2)sc1Cl.
What is the InChIKey of 1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid?
The InChIKey is IBIKCHJQQHCSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O4S2/c1-9-5-12(23-13(9)15)24(21,22)17-4-2-3-11(8-17)18-7-10(6-16-18)14(19)20/h5-7,11H,2-4,8H2,1H3,(H,19,20).
What are the key properties of 1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid?
1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid has a molecular weight of 389.89 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 132972667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).