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

C17H16Cl2N2O4S — CID 43926091

IUPACN-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2Cl)Oc2ccccc21
InChIInChI=1S/C17H16Cl2N2O4S/c1-26(23,24)21-9-8-16(25-15-5-3-2-4-14(15)21)17(22)20-13-7-6-11(18)10-12(13)19/h2-7,10,16H,8-9H2,1H3,(H,20,22)
InChIKeyJBLMHUIDMWYVMR-UHFFFAOYSA-N
MW415.30 g/mol
LogP3.55
Rot. Bonds3

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

N-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 43926091) has the molecular formula C17H16Cl2N2O4S and a molecular weight of 415.30 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID43926091
Molecular FormulaC17H16Cl2N2O4S
Molecular Weight415.30 g/mol
Exact Mass414.02
IUPAC NameN-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2Cl)Oc2ccccc21
InChIInChI=1S/C17H16Cl2N2O4S/c1-26(23,24)21-9-8-16(25-15-5-3-2-4-14(15)21)17(22)20-13-7-6-11(18)10-12(13)19/h2-7,10,16H,8-9H2,1H3,(H,20,22)
InChIKeyJBLMHUIDMWYVMR-UHFFFAOYSA-N
XLogP3.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491515
7-chloro-N-(2-ethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43919331
N-(3-chloro-4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43921705
(2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490932
(2S)-N-(3,5-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490437
(2R)-N-(2-chloro-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38105006
(2S)-5-methylsulfonyl-N-phenyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490298
(2S)-5-methylsulfonyl-N-(2-phenylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94022688
(2R)-7-chloro-N-(2,3-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490966
(2S)-7-chloro-N-(2-ethylsulfanylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94025608
6-tert-butyl-N-(2,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43926090
(2S)-5-methylsulfonyl-N-(2-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93492057

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of N-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 43926091) is N-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CS(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2Cl)Oc2ccccc21.
What is the InChIKey of N-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is JBLMHUIDMWYVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4S/c1-26(23,24)21-9-8-16(25-15-5-3-2-4-14(15)21)17(22)20-13-7-6-11(18)10-12(13)19/h2-7,10,16H,8-9H2,1H3,(H,20,22).
What are the key properties of N-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
N-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 415.30 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 43926091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).