(E)-3-[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]prop-2-enoic acid

C15H14N2O4S — CID 22986806

IUPAC(E)-3-[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]prop-2-enoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)O)cn2)cc1
InChIInChI=1S/C15H14N2O4S/c1-11-2-6-13(7-3-11)22(20,21)17-14-8-4-12(10-16-14)5-9-15(18)19/h2-10H,1H3,(H,16,17)(H,18,19)/b9-5+
InChIKeyLPTCVRGMTHQCMF-WEVVVXLNSA-N
MW318.35 g/mol
LogP2.29
Rot. Bonds5

About (E)-3-[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 22986806) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is (E)-3-[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]prop-2-enoic acid
PubChem CID22986806
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name(E)-3-[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]prop-2-enoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)O)cn2)cc1
InChIInChI=1S/C15H14N2O4S/c1-11-2-6-13(7-3-11)22(20,21)17-14-8-4-12(10-16-14)5-9-15(18)19/h2-10H,1H3,(H,16,17)(H,18,19)/b9-5+
InChIKeyLPTCVRGMTHQCMF-WEVVVXLNSA-N
XLogP2.29
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 5344094
N-(5-acetyl-2-pyridinyl)-4-methylbenzenesulfonamide
CID 100923791
N-[5-(hydroxymethyl)-2-pyridinyl]-4-methylbenzenesulfonamide
CID 82343399
N-(5-bromo-2-pyridinyl)-4-methylbenzenesulfonamide
CID 673877
3-(6-tert-butyl-3-pyridinyl)prop-2-enoic acid
CID 53416025
(E)-3-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 6217942
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
N-(5-isocyano-2-pyridinyl)-4-methylbenzenesulfonamide
CID 156676151
(E)-3-[6-(propylamino)-3-pyridinyl]prop-2-enoic acid
CID 126759173
N-[5-(diethylamino)-2-pyridinyl]-4-methylbenzenesulfonamide
CID 113029747
[4-[[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]oxy]phenyl]carbamic acid
CID 68999729
4-bromo-N-(5-methyl-2-pyridinyl)benzenesulfonamide
CID 669661

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]prop-2-enoic acid (CID 22986806) is (E)-3-[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]prop-2-enoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)O)cn2)cc1.
What is the InChIKey of (E)-3-[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is LPTCVRGMTHQCMF-WEVVVXLNSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-11-2-6-13(7-3-11)22(20,21)17-14-8-4-12(10-16-14)5-9-15(18)19/h2-10H,1H3,(H,16,17)(H,18,19)/b9-5+.
What are the key properties of (E)-3-[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 318.35 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 22986806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).