3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid

C21H27ClN2O5S — CID 57232810

IUPAC3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid
SMILESO=C(O)CC(CCCCc1cccnc1)OCCCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN2O5S/c22-18-8-10-20(11-9-18)30(27,28)24-13-4-14-29-19(15-21(25)26)7-2-1-5-17-6-3-12-23-16-17/h3,6,8-12,16,19,24H,1-2,4-5,7,13-15H2,(H,25,26)
InChIKeyYYWJBXIWKWMHQE-UHFFFAOYSA-N
MW454.98 g/mol
LogP3.68
Rot. Bonds14

About 3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid

3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid (PubChem CID 57232810) has the molecular formula C21H27ClN2O5S and a molecular weight of 454.98 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid.

Molecular Properties

Compound Name3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid
PubChem CID57232810
Molecular FormulaC21H27ClN2O5S
Molecular Weight454.98 g/mol
Exact Mass454.13
IUPAC Name3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid
SMILESO=C(O)CC(CCCCc1cccnc1)OCCCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN2O5S/c22-18-8-10-20(11-9-18)30(27,28)24-13-4-14-29-19(15-21(25)26)7-2-1-5-17-6-3-12-23-16-17/h3,6,8-12,16,19,24H,1-2,4-5,7,13-15H2,(H,25,26)
InChIKeyYYWJBXIWKWMHQE-UHFFFAOYSA-N
XLogP3.68
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid
CID 11754506
6-[(4-methoxyphenyl)sulfonylamino]-2-(3-pyridin-3-ylpropyl)hexanoic acid
CID 10319970
8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid
CID 10321764
4-propan-2-yl-N-(3-pyridin-3-ylpropyl)benzenesulfonamide
CID 110400290
6-chloro-N-(3-pyridin-3-ylpropyl)pyridine-3-sulfonamide
CID 110408505
4-(cyclopropanecarbonyl)-N-(3-pyridin-3-ylpropyl)benzenesulfonamide
CID 110607148
methyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate
CID 10096207
3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoic acid
CID 139709186
4-acetyl-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 60729005
3-chloro-4-methoxy-N-(4-pyridin-3-ylbutyl)benzenesulfonamide
CID 110661338
3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(3-pyridin-3-ylpropyl)pyrrol-2-yl]-2-methylpropanoic acid
CID 139687194
9-[(4-chlorophenyl)sulfonylamino]-8-pyridin-3-ylnonanoic acid
CID 10002506

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid?
The IUPAC name of 3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid (CID 57232810) is 3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid.
What is the SMILES notation for 3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid?
The canonical SMILES for 3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid is O=C(O)CC(CCCCc1cccnc1)OCCCNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid?
The InChIKey is YYWJBXIWKWMHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O5S/c22-18-8-10-20(11-9-18)30(27,28)24-13-4-14-29-19(15-21(25)26)7-2-1-5-17-6-3-12-23-16-17/h3,6,8-12,16,19,24H,1-2,4-5,7,13-15H2,(H,25,26).
What are the key properties of 3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid?
3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid has a molecular weight of 454.98 g/mol, XLogP of 3.68, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid is sourced from PubChem (CID 57232810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).