N-(4-fluoro-3-isocyanophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide

C19H18FN3O4S — CID 123891124

IUPACN-(4-fluoro-3-isocyanophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide
SMILES[C-]#[N+]c1cc(NC(=O)c2cccc(S(=O)(=O)N3CCC(O)CC3)c2)ccc1F
InChIInChI=1S/C19H18FN3O4S/c1-21-18-12-14(5-6-17(18)20)22-19(25)13-3-2-4-16(11-13)28(26,27)23-9-7-15(24)8-10-23/h2-6,11-12,15,24H,7-10H2,(H,22,25)
InChIKeyDFQARVDSMCLTML-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.77
Rot. Bonds4

About N-(4-fluoro-3-isocyanophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide

N-(4-fluoro-3-isocyanophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide (PubChem CID 123891124) has the molecular formula C19H18FN3O4S and a molecular weight of 403.44 g/mol. Its IUPAC name is N-(4-fluoro-3-isocyanophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(4-fluoro-3-isocyanophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide
PubChem CID123891124
Molecular FormulaC19H18FN3O4S
Molecular Weight403.44 g/mol
Exact Mass403.10
IUPAC NameN-(4-fluoro-3-isocyanophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide
SMILES[C-]#[N+]c1cc(NC(=O)c2cccc(S(=O)(=O)N3CCC(O)CC3)c2)ccc1F
InChIInChI=1S/C19H18FN3O4S/c1-21-18-12-14(5-6-17(18)20)22-19(25)13-3-2-4-16(11-13)28(26,27)23-9-7-15(24)8-10-23/h2-6,11-12,15,24H,7-10H2,(H,22,25)
InChIKeyDFQARVDSMCLTML-UHFFFAOYSA-N
XLogP2.77
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-3-isocyanophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide
CID 123478458
3-(azepan-1-ylsulfonyl)-N-(3-fluoro-4-methylphenyl)benzamide
CID 9119993
3-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 16783100
3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-4-fluoro-N-(4-fluoro-3-isocyanophenyl)benzamide
CID 159798289
N-(4-fluoro-3-methylphenyl)-3-(1,4-oxazepan-4-ylsulfonyl)benzamide
CID 123184223
3-(4-benzylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 3436224
N-(3,5-difluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 87031517
N-(4-bromophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1250095
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide
CID 2711406
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-isocyanophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(4-fluoro-3-isocyanophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide (CID 123891124) is N-(4-fluoro-3-isocyanophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(4-fluoro-3-isocyanophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(4-fluoro-3-isocyanophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide is [C-]#[N+]c1cc(NC(=O)c2cccc(S(=O)(=O)N3CCC(O)CC3)c2)ccc1F.
What is the InChIKey of N-(4-fluoro-3-isocyanophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide?
The InChIKey is DFQARVDSMCLTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4S/c1-21-18-12-14(5-6-17(18)20)22-19(25)13-3-2-4-16(11-13)28(26,27)23-9-7-15(24)8-10-23/h2-6,11-12,15,24H,7-10H2,(H,22,25).
What are the key properties of N-(4-fluoro-3-isocyanophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide?
N-(4-fluoro-3-isocyanophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide has a molecular weight of 403.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-isocyanophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 123891124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).