N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C21H26N2O4S2 — CID 43922996

IUPACN-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCc1ccccc1CSCCNC(=O)C1CCN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C21H26N2O4S2/c1-16-7-3-4-8-17(16)15-28-14-12-22-21(24)20-11-13-23(29(2,25)26)18-9-5-6-10-19(18)27-20/h3-10,20H,11-15H2,1-2H3,(H,22,24)
InChIKeyQRXHXZVVSAHOTJ-UHFFFAOYSA-N
MW434.58 g/mol
LogP2.96
Rot. Bonds7

About N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 43922996) has the molecular formula C21H26N2O4S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID43922996
Molecular FormulaC21H26N2O4S2
Molecular Weight434.58 g/mol
Exact Mass434.13
IUPAC NameN-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCc1ccccc1CSCCNC(=O)C1CCN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C21H26N2O4S2/c1-16-7-3-4-8-17(16)15-28-14-12-22-21(24)20-11-13-23(29(2,25)26)18-9-5-6-10-19(18)27-20/h3-10,20H,11-15H2,1-2H3,(H,22,24)
InChIKeyQRXHXZVVSAHOTJ-UHFFFAOYSA-N
XLogP2.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(2-benzylsulfanylethyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491117
(2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491086
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43922696
(2R)-N-(2-cyclopentylsulfanylethyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 125052140
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43923076
(2S)-N-[(2-chlorophenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93492117
(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
(2S)-N-[3-(2-ethoxyphenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94021328
7-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098392
(2S)-N-[3-(4-fluorophenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94020485
N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 132655676

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 43922996) is N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is Cc1ccccc1CSCCNC(=O)C1CCN(S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is QRXHXZVVSAHOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S2/c1-16-7-3-4-8-17(16)15-28-14-12-22-21(24)20-11-13-23(29(2,25)26)18-9-5-6-10-19(18)27-20/h3-10,20H,11-15H2,1-2H3,(H,22,24).
What are the key properties of N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 43922996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).