N-[(4-phenyloxepan-4-yl)methyl]benzenesulfonamide

C19H23NO3S — CID 53165523

IUPACN-[(4-phenyloxepan-4-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1(c2ccccc2)CCCOCC1)c1ccccc1
InChIInChI=1S/C19H23NO3S/c21-24(22,18-10-5-2-6-11-18)20-16-19(12-7-14-23-15-13-19)17-8-3-1-4-9-17/h1-6,8-11,20H,7,12-16H2
InChIKeyXMMNSEFXXQANGL-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.10
Rot. Bonds5

About N-[(4-phenyloxepan-4-yl)methyl]benzenesulfonamide

N-[(4-phenyloxepan-4-yl)methyl]benzenesulfonamide (PubChem CID 53165523) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is N-[(4-phenyloxepan-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-phenyloxepan-4-yl)methyl]benzenesulfonamide
PubChem CID53165523
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC NameN-[(4-phenyloxepan-4-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1(c2ccccc2)CCCOCC1)c1ccccc1
InChIInChI=1S/C19H23NO3S/c21-24(22,18-10-5-2-6-11-18)20-16-19(12-7-14-23-15-13-19)17-8-3-1-4-9-17/h1-6,8-11,20H,7,12-16H2
InChIKeyXMMNSEFXXQANGL-UHFFFAOYSA-N
XLogP3.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-((4-phenyltetrahydro-2H-pyran-4-yl)methyl)benzenesulfonamide
CID 753532
N-[2-(2-Isopropyl-4-p-tolyl-tetrahydro-pyran-4-yl)-ethyl]-4-methyl-benzenesulfonamide
CID 3831515
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]benzenesulfonamide
CID 2930343
N-[2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-4-methylbenzenesulfonamide
CID 2951140
N-((4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl)methyl)-3,4-dimethylbenzenesulfonamide
CID 27451454
N-[(4-phenyloxan-4-yl)methyl]-3-(trifluoromethyl)benzene-1-sulfonamide
CID 37557128
N-((4-phenyltetrahydro-2H-pyran-4-yl)methyl)propane-1-sulfonamide
CID 45561173
2-methyl-N-((4-phenyltetrahydro-2H-pyran-4-yl)methyl)propane-1-sulfonamide
CID 45561175
4-fluoro-2-methyl-N-[(4-phenyloxan-4-yl)methyl]benzene-1-sulfonamide
CID 27450316
2,6-difluoro-N-[(4-phenyloxan-4-yl)methyl]benzene-1-sulfonamide
CID 45561182
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methylbenzenesulfonamide
CID 3151099
4-methyl-N-[[1-(oxiran-2-yl)cyclohexyl]methyl]benzenesulfonamide
CID 85693623

Frequently Asked Questions

What is the IUPAC name of N-[(4-phenyloxepan-4-yl)methyl]benzenesulfonamide?
The IUPAC name of N-[(4-phenyloxepan-4-yl)methyl]benzenesulfonamide (CID 53165523) is N-[(4-phenyloxepan-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[(4-phenyloxepan-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-[(4-phenyloxepan-4-yl)methyl]benzenesulfonamide is O=S(=O)(NCC1(c2ccccc2)CCCOCC1)c1ccccc1.
What is the InChIKey of N-[(4-phenyloxepan-4-yl)methyl]benzenesulfonamide?
The InChIKey is XMMNSEFXXQANGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c21-24(22,18-10-5-2-6-11-18)20-16-19(12-7-14-23-15-13-19)17-8-3-1-4-9-17/h1-6,8-11,20H,7,12-16H2.
What are the key properties of N-[(4-phenyloxepan-4-yl)methyl]benzenesulfonamide?
N-[(4-phenyloxepan-4-yl)methyl]benzenesulfonamide has a molecular weight of 345.46 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenyloxepan-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 53165523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).