N-(benzenesulfonyl)-N-[2-(cyclohexanecarbonyl)-3-fluoro-3-methylbutyl]benzamide

C25H30FNO4S — CID 175394231

IUPACN-(benzenesulfonyl)-N-[2-(cyclohexanecarbonyl)-3-fluoro-3-methylbutyl]benzamide
SMILESCC(C)(F)C(CN(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)C1CCCCC1
InChIInChI=1S/C25H30FNO4S/c1-25(2,26)22(23(28)19-12-6-3-7-13-19)18-27(24(29)20-14-8-4-9-15-20)32(30,31)21-16-10-5-11-17-21/h4-5,8-11,14-17,19,22H,3,6-7,12-13,18H2,1-2H3
InChIKeyPQXAKIWLMASPDX-UHFFFAOYSA-N
MW459.58 g/mol
LogP5.03
Rot. Bonds8

About N-(benzenesulfonyl)-N-[2-(cyclohexanecarbonyl)-3-fluoro-3-methylbutyl]benzamide

N-(benzenesulfonyl)-N-[2-(cyclohexanecarbonyl)-3-fluoro-3-methylbutyl]benzamide (PubChem CID 175394231) has the molecular formula C25H30FNO4S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-[2-(cyclohexanecarbonyl)-3-fluoro-3-methylbutyl]benzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-[2-(cyclohexanecarbonyl)-3-fluoro-3-methylbutyl]benzamide
PubChem CID175394231
Molecular FormulaC25H30FNO4S
Molecular Weight459.58 g/mol
Exact Mass459.19
IUPAC NameN-(benzenesulfonyl)-N-[2-(cyclohexanecarbonyl)-3-fluoro-3-methylbutyl]benzamide
SMILESCC(C)(F)C(CN(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)C1CCCCC1
InChIInChI=1S/C25H30FNO4S/c1-25(2,26)22(23(28)19-12-6-3-7-13-19)18-27(24(29)20-14-8-4-9-15-20)32(30,31)21-16-10-5-11-17-21/h4-5,8-11,14-17,19,22H,3,6-7,12-13,18H2,1-2H3
InChIKeyPQXAKIWLMASPDX-UHFFFAOYSA-N
XLogP5.03
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-[2-(cyclohexanecarbonyl)-3-fluoro-3-methylbutyl]benzamide?
The IUPAC name of N-(benzenesulfonyl)-N-[2-(cyclohexanecarbonyl)-3-fluoro-3-methylbutyl]benzamide (CID 175394231) is N-(benzenesulfonyl)-N-[2-(cyclohexanecarbonyl)-3-fluoro-3-methylbutyl]benzamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-[2-(cyclohexanecarbonyl)-3-fluoro-3-methylbutyl]benzamide?
The canonical SMILES for N-(benzenesulfonyl)-N-[2-(cyclohexanecarbonyl)-3-fluoro-3-methylbutyl]benzamide is CC(C)(F)C(CN(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)C1CCCCC1.
What is the InChIKey of N-(benzenesulfonyl)-N-[2-(cyclohexanecarbonyl)-3-fluoro-3-methylbutyl]benzamide?
The InChIKey is PQXAKIWLMASPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO4S/c1-25(2,26)22(23(28)19-12-6-3-7-13-19)18-27(24(29)20-14-8-4-9-15-20)32(30,31)21-16-10-5-11-17-21/h4-5,8-11,14-17,19,22H,3,6-7,12-13,18H2,1-2H3.
What are the key properties of N-(benzenesulfonyl)-N-[2-(cyclohexanecarbonyl)-3-fluoro-3-methylbutyl]benzamide?
N-(benzenesulfonyl)-N-[2-(cyclohexanecarbonyl)-3-fluoro-3-methylbutyl]benzamide has a molecular weight of 459.58 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-[2-(cyclohexanecarbonyl)-3-fluoro-3-methylbutyl]benzamide is sourced from PubChem (CID 175394231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).