3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoic acid

C21H20ClN3O4S — CID 139709186

IUPAC3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)n1Cc1cccnc1
InChIInChI=1S/C21H20ClN3O4S/c22-17-3-8-20(9-4-17)30(28,29)24-13-11-19-6-5-18(7-10-21(26)27)25(19)15-16-2-1-12-23-14-16/h1-10,12,14,24H,11,13,15H2,(H,26,27)
InChIKeyFKUWSABCYSIUAC-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.20
Rot. Bonds9

About 3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoic acid

3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoic acid (PubChem CID 139709186) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is 3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoic acid
PubChem CID139709186
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Name3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)n1Cc1cccnc1
InChIInChI=1S/C21H20ClN3O4S/c22-17-3-8-20(9-4-17)30(28,29)24-13-11-19-6-5-18(7-10-21(26)27)25(19)15-16-2-1-12-23-14-16/h1-10,12,14,24H,11,13,15H2,(H,26,27)
InChIKeyFKUWSABCYSIUAC-UHFFFAOYSA-N
XLogP3.20
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]ethyl]benzenesulfonamide
CID 139709183
methyl (E)-3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-methyl-4-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoate
CID 139687172
3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(3-pyridin-3-ylpropyl)pyrrol-2-yl]-2-methylpropanoic acid
CID 139687194
4-chloro-N-[2-[1-(pyridin-3-ylmethyl)indol-3-yl]ethyl]benzenesulfonamide
CID 122425596
2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid
CID 11754506
3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid
CID 57232810
4-acetyl-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 60729005
4-[(E)-3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enyl]benzoic acid
CID 10346995
4-bromo-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 3288066
2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 142625442
4-chloro-N-[2-[4-[(E)-N-hydroxy-C-pyridin-3-ylcarbonimidoyl]phenyl]ethyl]benzenesulfonamide
CID 10364563
6-chloro-N-(3-pyridin-3-ylpropyl)pyridine-3-sulfonamide
CID 110408505

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoic acid (CID 139709186) is 3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)n1Cc1cccnc1.
What is the InChIKey of 3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoic acid?
The InChIKey is FKUWSABCYSIUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c22-17-3-8-20(9-4-17)30(28,29)24-13-11-19-6-5-18(7-10-21(26)27)25(19)15-16-2-1-12-23-14-16/h1-10,12,14,24H,11,13,15H2,(H,26,27).
What are the key properties of 3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoic acid?
3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoic acid has a molecular weight of 445.93 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 139709186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).