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

C18H18ClN3O6S — CID 93492274

IUPAC(2R)-7-chloro-N-(2-methyl-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C18H18ClN3O6S/c1-11-3-5-13(22(24)25)10-14(11)20-18(23)17-7-8-21(29(2,26)27)15-9-12(19)4-6-16(15)28-17/h3-6,9-10,17H,7-8H2,1-2H3,(H,20,23)/t17-/m1/s1
InChIKeyXSNFTXQIRQFUEK-QGZVFWFLSA-N
MW439.88 g/mol
LogP3.11
Rot. Bonds4

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

(2R)-7-chloro-N-(2-methyl-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 93492274) has the molecular formula C18H18ClN3O6S and a molecular weight of 439.88 g/mol. Its IUPAC name is (2R)-7-chloro-N-(2-methyl-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2R)-7-chloro-N-(2-methyl-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID93492274
Molecular FormulaC18H18ClN3O6S
Molecular Weight439.88 g/mol
Exact Mass439.06
IUPAC Name(2R)-7-chloro-N-(2-methyl-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C18H18ClN3O6S/c1-11-3-5-13(22(24)25)10-14(11)20-18(23)17-7-8-21(29(2,26)27)15-9-12(19)4-6-16(15)28-17/h3-6,9-10,17H,7-8H2,1-2H3,(H,20,23)/t17-/m1/s1
InChIKeyXSNFTXQIRQFUEK-QGZVFWFLSA-N
XLogP3.11
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 53.11
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

(2S)-6-chloro-N-(2-methyl-5-nitrophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492267
(2R)-N-(2-chloro-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38105006
(2R)-7-chloro-N-(2,3-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490966
7-chloro-5-methylsulfonyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43923759
(2R)-6-chloro-N-(2,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490386
7-chloro-N-(2-ethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43919331
(2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490932
(2S)-6-chloro-N-(2-methyl-3-nitrophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492299
N-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43926091
N-(3-acetamidophenyl)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43925824
(2S)-7-chloro-N-(2-ethylsulfanylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94025608
methyl 3-[[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4-methylbenzoate
CID 92671991

Frequently Asked Questions

What is the IUPAC name of (2R)-7-chloro-N-(2-methyl-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2R)-7-chloro-N-(2-methyl-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 93492274) is (2R)-7-chloro-N-(2-methyl-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2R)-7-chloro-N-(2-methyl-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2R)-7-chloro-N-(2-methyl-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCN(S(C)(=O)=O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2R)-7-chloro-N-(2-methyl-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is XSNFTXQIRQFUEK-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18ClN3O6S/c1-11-3-5-13(22(24)25)10-14(11)20-18(23)17-7-8-21(29(2,26)27)15-9-12(19)4-6-16(15)28-17/h3-6,9-10,17H,7-8H2,1-2H3,(H,20,23)/t17-/m1/s1.
What are the key properties of (2R)-7-chloro-N-(2-methyl-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2R)-7-chloro-N-(2-methyl-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 439.88 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-chloro-N-(2-methyl-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 93492274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).