2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid

C21H27ClN2O4S2 — CID 11754506

IUPAC2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid
SMILESO=C(O)CSC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
InChIInChI=1S/C21H27ClN2O4S2/c22-18-9-11-20(12-10-18)30(27,28)24-14-2-1-7-19(29-16-21(25)26)8-3-5-17-6-4-13-23-15-17/h4,6,9-13,15,19,24H,1-3,5,7-8,14,16H2,(H,25,26)
InChIKeyHYBZRSVSWNULCR-UHFFFAOYSA-N
MW471.04 g/mol
LogP4.39
Rot. Bonds14

About 2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid

2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid (PubChem CID 11754506) has the molecular formula C21H27ClN2O4S2 and a molecular weight of 471.04 g/mol. Its IUPAC name is 2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid
PubChem CID11754506
Molecular FormulaC21H27ClN2O4S2
Molecular Weight471.04 g/mol
Exact Mass470.11
IUPAC Name2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid
SMILESO=C(O)CSC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
InChIInChI=1S/C21H27ClN2O4S2/c22-18-9-11-20(12-10-18)30(27,28)24-14-2-1-7-19(29-16-21(25)26)8-3-5-17-6-4-13-23-15-17/h4,6,9-13,15,19,24H,1-3,5,7-8,14,16H2,(H,25,26)
InChIKeyHYBZRSVSWNULCR-UHFFFAOYSA-N
XLogP4.39
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.04
LogP ≤ 54.39
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

3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid
CID 57232810
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
N-(5-formyl-8-pyridin-3-yloctyl)-4-methylsulfonylbenzenesulfonamide
CID 10343862
6-chloro-N-(3-pyridin-3-ylpropyl)pyridine-3-sulfonamide
CID 110408505
3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(3-pyridin-3-ylpropyl)pyrrol-2-yl]-2-methylpropanoic acid
CID 139687194
3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoic acid
CID 139709186
methyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate
CID 10096207
4-(cyclopropanecarbonyl)-N-(3-pyridin-3-ylpropyl)benzenesulfonamide
CID 110607148
4-chloro-N-[2-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]ethyl]benzenesulfonamide
CID 139709183
9-[(4-chlorophenyl)sulfonylamino]-8-pyridin-3-ylnonanoic acid
CID 10002506

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid (CID 11754506) is 2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid is O=C(O)CSC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1.
What is the InChIKey of 2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid?
The InChIKey is HYBZRSVSWNULCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S2/c22-18-9-11-20(12-10-18)30(27,28)24-14-2-1-7-19(29-16-21(25)26)8-3-5-17-6-4-13-23-15-17/h4,6,9-13,15,19,24H,1-3,5,7-8,14,16H2,(H,25,26).
What are the key properties of 2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid?
2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid has a molecular weight of 471.04 g/mol, XLogP of 4.39, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid is sourced from PubChem (CID 11754506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).