(2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C19H22N2O4S2 — CID 93491086

IUPAC(2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CC[C@H](C(=O)NCCSc2ccccc2)Oc2ccccc21
InChIInChI=1S/C19H22N2O4S2/c1-27(23,24)21-13-11-18(25-17-10-6-5-9-16(17)21)19(22)20-12-14-26-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,20,22)/t18-/m1/s1
InChIKeyUZKWIQBBYVBTHU-GOSISDBHSA-N
MW406.53 g/mol
LogP2.51
Rot. Bonds6

About (2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

(2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 93491086) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID93491086
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Name(2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CC[C@H](C(=O)NCCSc2ccccc2)Oc2ccccc21
InChIInChI=1S/C19H22N2O4S2/c1-27(23,24)21-13-11-18(25-17-10-6-5-9-16(17)21)19(22)20-12-14-26-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,20,22)/t18-/m1/s1
InChIKeyUZKWIQBBYVBTHU-GOSISDBHSA-N
XLogP2.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-(2-benzylsulfanylethyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491117
(2R)-N-(2-cyclopentylsulfanylethyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 125052140
7-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098392
N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43922996
(2R)-N-(2-methylpropyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490111
(2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38103410
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43922696
(2S)-5-methylsulfonyl-N-phenyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490298
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43923076
(2S)-N-[3-(4-fluorophenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94020485
(2S)-N-[(2-chlorophenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93492117
(2S)-N-(2-cyclopentylsulfanylethyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100507831

Frequently Asked Questions

What is the IUPAC name of (2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 93491086) is (2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CS(=O)(=O)N1CC[C@H](C(=O)NCCSc2ccccc2)Oc2ccccc21.
What is the InChIKey of (2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is UZKWIQBBYVBTHU-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-27(23,24)21-13-11-18(25-17-10-6-5-9-16(17)21)19(22)20-12-14-26-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,20,22)/t18-/m1/s1.
What are the key properties of (2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 93491086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).