3-[1-[3-(4-chloro-2,5-dimethylphenyl)prop-2-enylsulfonyl]piperidin-2-yl]propanoic acid

C19H26ClNO4S — CID 174627271

IUPAC3-[1-[3-(4-chloro-2,5-dimethylphenyl)prop-2-enylsulfonyl]piperidin-2-yl]propanoic acid
SMILESCc1cc(C=CCS(=O)(=O)N2CCCCC2CCC(=O)O)c(C)cc1Cl
InChIInChI=1S/C19H26ClNO4S/c1-14-13-18(20)15(2)12-16(14)6-5-11-26(24,25)21-10-4-3-7-17(21)8-9-19(22)23/h5-6,12-13,17H,3-4,7-11H2,1-2H3,(H,22,23)
InChIKeyDQALGNIIPGQBEX-UHFFFAOYSA-N
MW399.94 g/mol
LogP4.02
Rot. Bonds7

About 3-[1-[3-(4-chloro-2,5-dimethylphenyl)prop-2-enylsulfonyl]piperidin-2-yl]propanoic acid

3-[1-[3-(4-chloro-2,5-dimethylphenyl)prop-2-enylsulfonyl]piperidin-2-yl]propanoic acid (PubChem CID 174627271) has the molecular formula C19H26ClNO4S and a molecular weight of 399.94 g/mol. Its IUPAC name is 3-[1-[3-(4-chloro-2,5-dimethylphenyl)prop-2-enylsulfonyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(4-chloro-2,5-dimethylphenyl)prop-2-enylsulfonyl]piperidin-2-yl]propanoic acid
PubChem CID174627271
Molecular FormulaC19H26ClNO4S
Molecular Weight399.94 g/mol
Exact Mass399.13
IUPAC Name3-[1-[3-(4-chloro-2,5-dimethylphenyl)prop-2-enylsulfonyl]piperidin-2-yl]propanoic acid
SMILESCc1cc(C=CCS(=O)(=O)N2CCCCC2CCC(=O)O)c(C)cc1Cl
InChIInChI=1S/C19H26ClNO4S/c1-14-13-18(20)15(2)12-16(14)6-5-11-26(24,25)21-10-4-3-7-17(21)8-9-19(22)23/h5-6,12-13,17H,3-4,7-11H2,1-2H3,(H,22,23)
InChIKeyDQALGNIIPGQBEX-UHFFFAOYSA-N
XLogP4.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.94
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid
CID 57436799
3-[1-(methylsulfonylmethylsulfonyl)piperidin-2-yl]propanoic acid
CID 82839707
3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid
CID 106818951
3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
CID 80577299
3-[1-(2-chloro-5-fluoro-4-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 117044948
3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
CID 62216799
3-[1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-2-yl]propanoic acid
CID 104937156
3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid
CID 136551389
2-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid
CID 69319727
3-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]propanoic acid
CID 62216318
3-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-2-yl]propanoic acid
CID 62216991
3-[1-(1H-pyrazol-5-ylsulfonyl)piperidin-2-yl]propanoic acid
CID 102690769

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(4-chloro-2,5-dimethylphenyl)prop-2-enylsulfonyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(4-chloro-2,5-dimethylphenyl)prop-2-enylsulfonyl]piperidin-2-yl]propanoic acid (CID 174627271) is 3-[1-[3-(4-chloro-2,5-dimethylphenyl)prop-2-enylsulfonyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(4-chloro-2,5-dimethylphenyl)prop-2-enylsulfonyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(4-chloro-2,5-dimethylphenyl)prop-2-enylsulfonyl]piperidin-2-yl]propanoic acid is Cc1cc(C=CCS(=O)(=O)N2CCCCC2CCC(=O)O)c(C)cc1Cl.
What is the InChIKey of 3-[1-[3-(4-chloro-2,5-dimethylphenyl)prop-2-enylsulfonyl]piperidin-2-yl]propanoic acid?
The InChIKey is DQALGNIIPGQBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO4S/c1-14-13-18(20)15(2)12-16(14)6-5-11-26(24,25)21-10-4-3-7-17(21)8-9-19(22)23/h5-6,12-13,17H,3-4,7-11H2,1-2H3,(H,22,23).
What are the key properties of 3-[1-[3-(4-chloro-2,5-dimethylphenyl)prop-2-enylsulfonyl]piperidin-2-yl]propanoic acid?
3-[1-[3-(4-chloro-2,5-dimethylphenyl)prop-2-enylsulfonyl]piperidin-2-yl]propanoic acid has a molecular weight of 399.94 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(4-chloro-2,5-dimethylphenyl)prop-2-enylsulfonyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 174627271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).