3-fluoro-N-methyl-N-[1-(2-phenylbenzoyl)azepan-4-yl]benzenesulfonamide

C26H27FN2O3S — CID 110148504

IUPAC3-fluoro-N-methyl-N-[1-(2-phenylbenzoyl)azepan-4-yl]benzenesulfonamide
SMILESCN(C1CCCN(C(=O)c2ccccc2-c2ccccc2)CC1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C26H27FN2O3S/c1-28(33(31,32)23-13-7-11-21(27)19-23)22-12-8-17-29(18-16-22)26(30)25-15-6-5-14-24(25)20-9-3-2-4-10-20/h2-7,9-11,13-15,19,22H,8,12,16-18H2,1H3
InChIKeyYVSLIPVXEFRIBH-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.81
Rot. Bonds5

About 3-fluoro-N-methyl-N-[1-(2-phenylbenzoyl)azepan-4-yl]benzenesulfonamide

3-fluoro-N-methyl-N-[1-(2-phenylbenzoyl)azepan-4-yl]benzenesulfonamide (PubChem CID 110148504) has the molecular formula C26H27FN2O3S and a molecular weight of 466.58 g/mol. Its IUPAC name is 3-fluoro-N-methyl-N-[1-(2-phenylbenzoyl)azepan-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-N-[1-(2-phenylbenzoyl)azepan-4-yl]benzenesulfonamide
PubChem CID110148504
Molecular FormulaC26H27FN2O3S
Molecular Weight466.58 g/mol
Exact Mass466.17
IUPAC Name3-fluoro-N-methyl-N-[1-(2-phenylbenzoyl)azepan-4-yl]benzenesulfonamide
SMILESCN(C1CCCN(C(=O)c2ccccc2-c2ccccc2)CC1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C26H27FN2O3S/c1-28(33(31,32)23-13-7-11-21(27)19-23)22-12-8-17-29(18-16-22)26(30)25-15-6-5-14-24(25)20-9-3-2-4-10-20/h2-7,9-11,13-15,19,22H,8,12,16-18H2,1H3
InChIKeyYVSLIPVXEFRIBH-UHFFFAOYSA-N
XLogP4.81
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide
CID 92634930
3-fluoro-N-methyl-N-[1-(1H-pyrazole-5-carbonyl)azepan-4-yl]benzenesulfonamide
CID 110248491
N-cyclohexyl-3-fluoro-N-methylbenzenesulfonamide
CID 78786922
(3-methylpiperidin-1-yl)-(2-phenylphenyl)methanone
CID 145074251
[2-(4-fluorophenyl)phenyl]-pyrrolidin-1-ylmethanone
CID 134955966
3-[cyclopentyl(methyl)sulfamoyl]benzoic acid
CID 43213252
3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide
CID 97060954
3-fluoro-N-(2-hydroxycyclohexyl)-N-methylbenzenesulfonamide
CID 102635668
[4-(1-hydroxyethyl)piperidin-1-yl]-(2-phenylphenyl)methanone
CID 111429801
3-(azetidine-1-carbonyl)-N-methyl-N-(thian-4-yl)benzenesulfonamide
CID 77083695
N-cyclohexyl-3-(1,4-diazepane-1-carbonyl)-N-methylbenzenesulfonamide
CID 119416583
[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]-(2-phenylphenyl)methanone
CID 125027034

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-N-[1-(2-phenylbenzoyl)azepan-4-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-methyl-N-[1-(2-phenylbenzoyl)azepan-4-yl]benzenesulfonamide (CID 110148504) is 3-fluoro-N-methyl-N-[1-(2-phenylbenzoyl)azepan-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-methyl-N-[1-(2-phenylbenzoyl)azepan-4-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-methyl-N-[1-(2-phenylbenzoyl)azepan-4-yl]benzenesulfonamide is CN(C1CCCN(C(=O)c2ccccc2-c2ccccc2)CC1)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-methyl-N-[1-(2-phenylbenzoyl)azepan-4-yl]benzenesulfonamide?
The InChIKey is YVSLIPVXEFRIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O3S/c1-28(33(31,32)23-13-7-11-21(27)19-23)22-12-8-17-29(18-16-22)26(30)25-15-6-5-14-24(25)20-9-3-2-4-10-20/h2-7,9-11,13-15,19,22H,8,12,16-18H2,1H3.
What are the key properties of 3-fluoro-N-methyl-N-[1-(2-phenylbenzoyl)azepan-4-yl]benzenesulfonamide?
3-fluoro-N-methyl-N-[1-(2-phenylbenzoyl)azepan-4-yl]benzenesulfonamide has a molecular weight of 466.58 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-N-[1-(2-phenylbenzoyl)azepan-4-yl]benzenesulfonamide is sourced from PubChem (CID 110148504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).