4-fluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]benzenesulfonamide

C18H21FN2O4S2 — CID 7343180

IUPAC4-fluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]benzenesulfonamide
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)C1
InChIInChI=1S/C18H21FN2O4S2/c1-14-3-2-12-21(13-14)27(24,25)18-10-6-16(7-11-18)20-26(22,23)17-8-4-15(19)5-9-17/h4-11,14,20H,2-3,12-13H2,1H3/t14-/m0/s1
InChIKeySQOXHROIDXXLHS-AWEZNQCLSA-N
MW412.51 g/mol
LogP3.05
Rot. Bonds5

About 4-fluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]benzenesulfonamide

4-fluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]benzenesulfonamide (PubChem CID 7343180) has the molecular formula C18H21FN2O4S2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 4-fluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]benzenesulfonamide
PubChem CID7343180
Molecular FormulaC18H21FN2O4S2
Molecular Weight412.51 g/mol
Exact Mass412.09
IUPAC Name4-fluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]benzenesulfonamide
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)C1
InChIInChI=1S/C18H21FN2O4S2/c1-14-3-2-12-21(13-14)27(24,25)18-10-6-16(7-11-18)20-26(22,23)17-8-4-15(19)5-9-17/h4-11,14,20H,2-3,12-13H2,1H3/t14-/m0/s1
InChIKeySQOXHROIDXXLHS-AWEZNQCLSA-N
XLogP3.05
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 134034160
1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine
CID 61224457
2-(4-fluorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 17311952
1-(4-fluorophenyl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110825400
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
2-chloro-4-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide
CID 24629185
1-ethyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrazole-4-sulfonamide
CID 19684462
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
1-ethyl-3-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrazole-4-sulfonamide
CID 27526282

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]benzenesulfonamide (CID 7343180) is 4-fluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]benzenesulfonamide is C[C@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)C1.
What is the InChIKey of 4-fluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]benzenesulfonamide?
The InChIKey is SQOXHROIDXXLHS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21FN2O4S2/c1-14-3-2-12-21(13-14)27(24,25)18-10-6-16(7-11-18)20-26(22,23)17-8-4-15(19)5-9-17/h4-11,14,20H,2-3,12-13H2,1H3/t14-/m0/s1.
What are the key properties of 4-fluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]benzenesulfonamide?
4-fluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]benzenesulfonamide has a molecular weight of 412.51 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]benzenesulfonamide is sourced from PubChem (CID 7343180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).