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

C17H16ClN3O6S — CID 38105006

IUPAC(2R)-N-(2-chloro-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CC[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)Oc2ccccc21
InChIInChI=1S/C17H16ClN3O6S/c1-28(25,26)20-9-8-16(27-15-5-3-2-4-14(15)20)17(22)19-13-10-11(21(23)24)6-7-12(13)18/h2-7,10,16H,8-9H2,1H3,(H,19,22)/t16-/m1/s1
InChIKeyATHKUILVTAYZPM-MRXNPFEDSA-N
MW425.85 g/mol
LogP2.80
Rot. Bonds4

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

(2R)-N-(2-chloro-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 38105006) has the molecular formula C17H16ClN3O6S and a molecular weight of 425.85 g/mol. Its IUPAC name is (2R)-N-(2-chloro-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID38105006
Molecular FormulaC17H16ClN3O6S
Molecular Weight425.85 g/mol
Exact Mass425.04
IUPAC Name(2R)-N-(2-chloro-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CC[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)Oc2ccccc21
InChIInChI=1S/C17H16ClN3O6S/c1-28(25,26)20-9-8-16(27-15-5-3-2-4-14(15)20)17(22)19-13-10-11(21(23)24)6-7-12(13)18/h2-7,10,16H,8-9H2,1H3,(H,19,22)/t16-/m1/s1
InChIKeyATHKUILVTAYZPM-MRXNPFEDSA-N
XLogP2.80
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-7-chloro-N-(2-methyl-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93492274
N-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43926091
(2R)-N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491515
N-(3-chloro-4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43921705
methyl 2-chloro-5-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate
CID 38096370
(2S)-5-methylsulfonyl-N-phenyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490298
(2S)-6-chloro-N-(2-methyl-5-nitrophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492267
(2S)-5-methylsulfonyl-N-(2-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93492057
(2S)-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38104767
(2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490342
(2R)-N-(2,5-dimethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490845
(2S)-N-[(2-chlorophenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93492117

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2R)-N-(2-chloro-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 38105006) is (2R)-N-(2-chloro-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2R)-N-(2-chloro-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2R)-N-(2-chloro-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CS(=O)(=O)N1CC[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)Oc2ccccc21.
What is the InChIKey of (2R)-N-(2-chloro-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is ATHKUILVTAYZPM-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16ClN3O6S/c1-28(25,26)20-9-8-16(27-15-5-3-2-4-14(15)20)17(22)19-13-10-11(21(23)24)6-7-12(13)18/h2-7,10,16H,8-9H2,1H3,(H,19,22)/t16-/m1/s1.
What are the key properties of (2R)-N-(2-chloro-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2R)-N-(2-chloro-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 425.85 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chloro-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 38105006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).