N-(4-fluoro-3-methylphenyl)-3-(1,4-oxazepan-4-ylsulfonyl)benzamide

C19H21FN2O4S — CID 123184223

IUPACN-(4-fluoro-3-methylphenyl)-3-(1,4-oxazepan-4-ylsulfonyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCOCC3)c2)ccc1F
InChIInChI=1S/C19H21FN2O4S/c1-14-12-16(6-7-18(14)20)21-19(23)15-4-2-5-17(13-15)27(24,25)22-8-3-10-26-11-9-22/h2,4-7,12-13H,3,8-11H2,1H3,(H,21,23)
InChIKeyTXULBISLCBIQIM-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.80
Rot. Bonds4

About N-(4-fluoro-3-methylphenyl)-3-(1,4-oxazepan-4-ylsulfonyl)benzamide

N-(4-fluoro-3-methylphenyl)-3-(1,4-oxazepan-4-ylsulfonyl)benzamide (PubChem CID 123184223) has the molecular formula C19H21FN2O4S and a molecular weight of 392.45 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-3-(1,4-oxazepan-4-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-3-(1,4-oxazepan-4-ylsulfonyl)benzamide
PubChem CID123184223
Molecular FormulaC19H21FN2O4S
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC NameN-(4-fluoro-3-methylphenyl)-3-(1,4-oxazepan-4-ylsulfonyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCOCC3)c2)ccc1F
InChIInChI=1S/C19H21FN2O4S/c1-14-12-16(6-7-18(14)20)21-19(23)15-4-2-5-17(13-15)27(24,25)22-8-3-10-26-11-9-22/h2,4-7,12-13H,3,8-11H2,1H3,(H,21,23)
InChIKeyTXULBISLCBIQIM-UHFFFAOYSA-N
XLogP2.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-3-methylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 2710113
3-(azepan-1-ylsulfonyl)-N-(3-fluoro-4-methylphenyl)benzamide
CID 9119993
N-(4-fluoro-3-methylphenyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)benzamide
CID 90075165
N-(3,5-difluorophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 17016205
N-(4-acetylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 1081959
N-(4-hydroxyphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 1081958
N-(4-bromo-3-methylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2382518
3,5-dimethyl-N-(3-morpholin-4-ylsulfonylphenyl)benzamide
CID 4799420
N-(5-fluoro-2-methylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 3653486
3-iodo-N-(3-morpholin-4-ylsulfonylphenyl)benzamide
CID 42991896
N-(4-fluoro-3-methylphenyl)-3-(1-morpholin-4-ylpropan-2-ylsulfamoyl)benzamide
CID 90075200
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 2713360

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-3-(1,4-oxazepan-4-ylsulfonyl)benzamide?
The IUPAC name of N-(4-fluoro-3-methylphenyl)-3-(1,4-oxazepan-4-ylsulfonyl)benzamide (CID 123184223) is N-(4-fluoro-3-methylphenyl)-3-(1,4-oxazepan-4-ylsulfonyl)benzamide.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-3-(1,4-oxazepan-4-ylsulfonyl)benzamide?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-3-(1,4-oxazepan-4-ylsulfonyl)benzamide is Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCOCC3)c2)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-3-(1,4-oxazepan-4-ylsulfonyl)benzamide?
The InChIKey is TXULBISLCBIQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4S/c1-14-12-16(6-7-18(14)20)21-19(23)15-4-2-5-17(13-15)27(24,25)22-8-3-10-26-11-9-22/h2,4-7,12-13H,3,8-11H2,1H3,(H,21,23).
What are the key properties of N-(4-fluoro-3-methylphenyl)-3-(1,4-oxazepan-4-ylsulfonyl)benzamide?
N-(4-fluoro-3-methylphenyl)-3-(1,4-oxazepan-4-ylsulfonyl)benzamide has a molecular weight of 392.45 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methylphenyl)-3-(1,4-oxazepan-4-ylsulfonyl)benzamide is sourced from PubChem (CID 123184223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).