N-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide

C32H29NO3S — CID 18472447

IUPACN-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CS(=O)Cc4ccccc4)cc2)CCO3)cc1
InChIInChI=1S/C32H29NO3S/c1-23-7-11-26(12-8-23)27-13-16-31-29(19-27)20-28(17-18-36-31)32(34)33-30-14-9-25(10-15-30)22-37(35)21-24-5-3-2-4-6-24/h2-16,19-20H,17-18,21-22H2,1H3,(H,33,34)
InChIKeyWGANHMFDRCOCIP-UHFFFAOYSA-N
MW507.66 g/mol
LogP6.92
Rot. Bonds7

About N-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide

N-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide (PubChem CID 18472447) has the molecular formula C32H29NO3S and a molecular weight of 507.66 g/mol. Its IUPAC name is N-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
PubChem CID18472447
Molecular FormulaC32H29NO3S
Molecular Weight507.66 g/mol
Exact Mass507.19
IUPAC NameN-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CS(=O)Cc4ccccc4)cc2)CCO3)cc1
InChIInChI=1S/C32H29NO3S/c1-23-7-11-26(12-8-23)27-13-16-31-29(19-27)20-28(17-18-36-31)32(34)33-30-14-9-25(10-15-30)22-37(35)21-24-5-3-2-4-6-24/h2-16,19-20H,17-18,21-22H2,1H3,(H,33,34)
InChIKeyWGANHMFDRCOCIP-UHFFFAOYSA-N
XLogP6.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472541
N-[4-[(butan-2-ylamino)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 54111254
7-(4-methylphenyl)-N-[4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472398
N-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472529
N-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472571
7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide
CID 10627515
7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 3013433
N-(4-carbamimidoylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide;hydrochloride
CID 22990217
N-[4-[(4-amino-3,4-dimethylthian-2-yl)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 54385937
7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472194
N-(4-diethylphosphoryl-2-methylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 69353942
[4-[[7-(4-ethylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 18472354

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide (CID 18472447) is N-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide is Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CS(=O)Cc4ccccc4)cc2)CCO3)cc1.
What is the InChIKey of N-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?
The InChIKey is WGANHMFDRCOCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO3S/c1-23-7-11-26(12-8-23)27-13-16-31-29(19-27)20-28(17-18-36-31)32(34)33-30-14-9-25(10-15-30)22-37(35)21-24-5-3-2-4-6-24/h2-16,19-20H,17-18,21-22H2,1H3,(H,33,34).
What are the key properties of N-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?
N-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide has a molecular weight of 507.66 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 18472447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).