4-fluoro-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide

C20H23FN2O4S — CID 112771520

IUPAC4-fluoro-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC(CO)C3)cc2)ccc1F
InChIInChI=1S/C20H23FN2O4S/c1-14-11-18(8-9-19(14)21)28(26,27)22-17-6-4-16(5-7-17)20(25)23-10-2-3-15(12-23)13-24/h4-9,11,15,22,24H,2-3,10,12-13H2,1H3
InChIKeyISJIBRQHGJCIFV-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.78
Rot. Bonds5

About 4-fluoro-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide

4-fluoro-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide (PubChem CID 112771520) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is 4-fluoro-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide
PubChem CID112771520
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Name4-fluoro-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC(CO)C3)cc2)ccc1F
InChIInChI=1S/C20H23FN2O4S/c1-14-11-18(8-9-19(14)21)28(26,27)22-17-6-4-16(5-7-17)20(25)23-10-2-3-15(12-23)13-24/h4-9,11,15,22,24H,2-3,10,12-13H2,1H3
InChIKeyISJIBRQHGJCIFV-UHFFFAOYSA-N
XLogP2.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-2,3-dimethylbenzenesulfonamide
CID 112771541
N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-4-fluoro-3-methylbenzenesulfonamide
CID 24979496
4-fluoro-3-methyl-N-[4-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 26583543
N-cyclopropyl-1-[4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide
CID 55954695
(4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55163647
4-(3-aminopiperidine-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 119380159
(3,4-difluorophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422289
4-fluoro-N-[4-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide
CID 55646338
N-[(3R)-1-[4-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]piperidin-3-yl]acetamide
CID 52507139
4-bromo-N-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 112771542
N-(4-methylphenyl)-4-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 41283116
(3-hydroxy-4-methylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43589508

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide (CID 112771520) is 4-fluoro-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC(CO)C3)cc2)ccc1F.
What is the InChIKey of 4-fluoro-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide?
The InChIKey is ISJIBRQHGJCIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-14-11-18(8-9-19(14)21)28(26,27)22-17-6-4-16(5-7-17)20(25)23-10-2-3-15(12-23)13-24/h4-9,11,15,22,24H,2-3,10,12-13H2,1H3.
What are the key properties of 4-fluoro-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide?
4-fluoro-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide has a molecular weight of 406.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 112771520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).