(2R)-N,N-dibenzyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C25H25ClN2O4S — CID 93490289

IUPAC(2R)-N,N-dibenzyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CC[C@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)Oc2ccc(Cl)cc21
InChIInChI=1S/C25H25ClN2O4S/c1-33(30,31)28-15-14-24(32-23-13-12-21(26)16-22(23)28)25(29)27(17-19-8-4-2-5-9-19)18-20-10-6-3-7-11-20/h2-13,16,24H,14-15,17-18H2,1H3/t24-/m1/s1
InChIKeyIDTATWGSJISMAE-XMMPIXPASA-N
MW485.01 g/mol
LogP4.49
Rot. Bonds6

About (2R)-N,N-dibenzyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

(2R)-N,N-dibenzyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 93490289) has the molecular formula C25H25ClN2O4S and a molecular weight of 485.01 g/mol. Its IUPAC name is (2R)-N,N-dibenzyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N,N-dibenzyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID93490289
Molecular FormulaC25H25ClN2O4S
Molecular Weight485.01 g/mol
Exact Mass484.12
IUPAC Name(2R)-N,N-dibenzyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CC[C@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)Oc2ccc(Cl)cc21
InChIInChI=1S/C25H25ClN2O4S/c1-33(30,31)28-15-14-24(32-23-13-12-21(26)16-22(23)28)25(29)27(17-19-8-4-2-5-9-19)18-20-10-6-3-7-11-20/h2-13,16,24H,14-15,17-18H2,1H3/t24-/m1/s1
InChIKeyIDTATWGSJISMAE-XMMPIXPASA-N
XLogP4.49
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-N,N-dibenzyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-7-chloro-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490252
methyl 7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxylate
CID 91671578
7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43918582
N-butyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43924238
7-chloro-N-(2-ethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43919331
(4-benzhydrylpiperazin-1-yl)-(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
CID 43924392
7-chloro-5-methylsulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 133210158
(2R)-N-benzyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487263
(2R)-7-chloro-N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491288
(2S)-7-chloro-N-(2-ethylsulfanylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94025608
7-chloro-5-methylsulfonyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43923759
N-(3-acetamidophenyl)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43925824

Frequently Asked Questions

What is the IUPAC name of (2R)-N,N-dibenzyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2R)-N,N-dibenzyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 93490289) is (2R)-N,N-dibenzyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2R)-N,N-dibenzyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2R)-N,N-dibenzyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CS(=O)(=O)N1CC[C@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)Oc2ccc(Cl)cc21.
What is the InChIKey of (2R)-N,N-dibenzyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is IDTATWGSJISMAE-XMMPIXPASA-N. The full InChI is InChI=1S/C25H25ClN2O4S/c1-33(30,31)28-15-14-24(32-23-13-12-21(26)16-22(23)28)25(29)27(17-19-8-4-2-5-9-19)18-20-10-6-3-7-11-20/h2-13,16,24H,14-15,17-18H2,1H3/t24-/m1/s1.
What are the key properties of (2R)-N,N-dibenzyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2R)-N,N-dibenzyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 485.01 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,N-dibenzyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 93490289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).