3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

C24H25ClN2O4S — CID 19711395

IUPAC3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESCC(Cc1cc(CCC(=O)O)cc(Cc2cccnc2)c1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN2O4S/c1-17(27-32(30,31)23-7-5-22(25)6-8-23)11-20-12-18(4-9-24(28)29)13-21(15-20)14-19-3-2-10-26-16-19/h2-3,5-8,10,12-13,15-17,27H,4,9,11,14H2,1H3,(H,28,29)
InChIKeyQIHCUQMJLSTQSQ-UHFFFAOYSA-N
MW472.99 g/mol
LogP4.25
Rot. Bonds10

About 3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (PubChem CID 19711395) has the molecular formula C24H25ClN2O4S and a molecular weight of 472.99 g/mol. Its IUPAC name is 3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
PubChem CID19711395
Molecular FormulaC24H25ClN2O4S
Molecular Weight472.99 g/mol
Exact Mass472.12
IUPAC Name3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESCC(Cc1cc(CCC(=O)O)cc(Cc2cccnc2)c1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN2O4S/c1-17(27-32(30,31)23-7-5-22(25)6-8-23)11-20-12-18(4-9-24(28)29)13-21(15-20)14-19-3-2-10-26-16-19/h2-3,5-8,10,12-13,15-17,27H,4,9,11,14H2,1H3,(H,28,29)
InChIKeyQIHCUQMJLSTQSQ-UHFFFAOYSA-N
XLogP4.25
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.99
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10576417
3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10764803
3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10789321
3-[3-[2-(3-methylbutanoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 19711363
4-[[2-[(4-chlorophenyl)sulfonylamino]propyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 139608893
2-[4-[2-[(4-chlorophenyl)sulfonylamino]propyl]anilino]acetic acid
CID 14880086
3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid
CID 10254784
3-[3-[2-(1,3-dihydroisoindol-2-ylsulfonylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 19711397
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
2-(butan-2-ylamino)acetic acid;3-pyridin-3-ylpropanoic acid
CID 67301169
ethyl 3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(1-pyridin-3-ylethyl)phenyl]propanoate
CID 10815266
(2S)-2-[(3-chlorophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 110347968

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (CID 19711395) is 3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is CC(Cc1cc(CCC(=O)O)cc(Cc2cccnc2)c1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The InChIKey is QIHCUQMJLSTQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O4S/c1-17(27-32(30,31)23-7-5-22(25)6-8-23)11-20-12-18(4-9-24(28)29)13-21(15-20)14-19-3-2-10-26-16-19/h2-3,5-8,10,12-13,15-17,27H,4,9,11,14H2,1H3,(H,28,29).
What are the key properties of 3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid has a molecular weight of 472.99 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 19711395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).