3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(3-pyridin-3-ylpropyl)pyrrol-2-yl]-2-methylpropanoic acid

C24H28ClN3O4S — CID 139687194

IUPAC3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(3-pyridin-3-ylpropyl)pyrrol-2-yl]-2-methylpropanoic acid
SMILESCC(Cc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cn1CCCc1cccnc1)C(=O)O
InChIInChI=1S/C24H28ClN3O4S/c1-18(24(29)30)14-22-15-20(17-28(22)13-3-5-19-4-2-11-26-16-19)10-12-27-33(31,32)23-8-6-21(25)7-9-23/h2,4,6-9,11,15-18,27H,3,5,10,12-14H2,1H3,(H,29,30)
InChIKeyFWGKGVWCNNEPDP-UHFFFAOYSA-N
MW490.03 g/mol
LogP3.95
Rot. Bonds12

About 3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(3-pyridin-3-ylpropyl)pyrrol-2-yl]-2-methylpropanoic acid

3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(3-pyridin-3-ylpropyl)pyrrol-2-yl]-2-methylpropanoic acid (PubChem CID 139687194) has the molecular formula C24H28ClN3O4S and a molecular weight of 490.03 g/mol. Its IUPAC name is 3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(3-pyridin-3-ylpropyl)pyrrol-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(3-pyridin-3-ylpropyl)pyrrol-2-yl]-2-methylpropanoic acid
PubChem CID139687194
Molecular FormulaC24H28ClN3O4S
Molecular Weight490.03 g/mol
Exact Mass489.15
IUPAC Name3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(3-pyridin-3-ylpropyl)pyrrol-2-yl]-2-methylpropanoic acid
SMILESCC(Cc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cn1CCCc1cccnc1)C(=O)O
InChIInChI=1S/C24H28ClN3O4S/c1-18(24(29)30)14-22-15-20(17-28(22)13-3-5-19-4-2-11-26-16-19)10-12-27-33(31,32)23-8-6-21(25)7-9-23/h2,4,6-9,11,15-18,27H,3,5,10,12-14H2,1H3,(H,29,30)
InChIKeyFWGKGVWCNNEPDP-UHFFFAOYSA-N
XLogP3.95
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid
CID 11754506
3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoic acid
CID 139709186
4-propan-2-yl-N-(3-pyridin-3-ylpropyl)benzenesulfonamide
CID 110400290
4-chloro-N-[2-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]ethyl]benzenesulfonamide
CID 139709183
4-acetyl-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 60729005
3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid
CID 57232810
4-bromo-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 3288066
methyl (E)-3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-methyl-4-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoate
CID 139687172
5,6-dichloro-N-(2-pyridin-3-ylethyl)pyridine-3-sulfonamide
CID 64608921
4-chloro-N-[2-[1-(pyridin-3-ylmethyl)indol-3-yl]ethyl]benzenesulfonamide
CID 122425596
6-[(4-methoxyphenyl)sulfonylamino]-2-(3-pyridin-3-ylpropyl)hexanoic acid
CID 10319970
6-chloro-N-(3-pyridin-3-ylpropyl)pyridine-3-sulfonamide
CID 110408505

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(3-pyridin-3-ylpropyl)pyrrol-2-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(3-pyridin-3-ylpropyl)pyrrol-2-yl]-2-methylpropanoic acid (CID 139687194) is 3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(3-pyridin-3-ylpropyl)pyrrol-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(3-pyridin-3-ylpropyl)pyrrol-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(3-pyridin-3-ylpropyl)pyrrol-2-yl]-2-methylpropanoic acid is CC(Cc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cn1CCCc1cccnc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(3-pyridin-3-ylpropyl)pyrrol-2-yl]-2-methylpropanoic acid?
The InChIKey is FWGKGVWCNNEPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4S/c1-18(24(29)30)14-22-15-20(17-28(22)13-3-5-19-4-2-11-26-16-19)10-12-27-33(31,32)23-8-6-21(25)7-9-23/h2,4,6-9,11,15-18,27H,3,5,10,12-14H2,1H3,(H,29,30).
What are the key properties of 3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(3-pyridin-3-ylpropyl)pyrrol-2-yl]-2-methylpropanoic acid?
3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(3-pyridin-3-ylpropyl)pyrrol-2-yl]-2-methylpropanoic acid has a molecular weight of 490.03 g/mol, XLogP of 3.95, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(3-pyridin-3-ylpropyl)pyrrol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 139687194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).