(2S)-6-chloro-N-(2-methyl-5-nitrophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C17H16ClN3O6S — CID 93492267

IUPAC(2S)-6-chloro-N-(2-methyl-5-nitrophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C17H16ClN3O6S/c1-10-3-5-12(21(23)24)8-13(10)19-17(22)16-9-20(28(2,25)26)14-7-11(18)4-6-15(14)27-16/h3-8,16H,9H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeySECWZFONPQWPHS-INIZCTEOSA-N
MW425.85 g/mol
LogP2.72
Rot. Bonds4

About (2S)-6-chloro-N-(2-methyl-5-nitrophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-6-chloro-N-(2-methyl-5-nitrophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 93492267) has the molecular formula C17H16ClN3O6S and a molecular weight of 425.85 g/mol. Its IUPAC name is (2S)-6-chloro-N-(2-methyl-5-nitrophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-chloro-N-(2-methyl-5-nitrophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID93492267
Molecular FormulaC17H16ClN3O6S
Molecular Weight425.85 g/mol
Exact Mass425.04
IUPAC Name(2S)-6-chloro-N-(2-methyl-5-nitrophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C17H16ClN3O6S/c1-10-3-5-12(21(23)24)8-13(10)19-17(22)16-9-20(28(2,25)26)14-7-11(18)4-6-15(14)27-16/h3-8,16H,9H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeySECWZFONPQWPHS-INIZCTEOSA-N
XLogP2.72
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 ≤ 52.72
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
(2R)-6-chloro-N-(2,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490386
(2S)-6-chloro-N-(2-methyl-3-nitrophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492299
methyl 3-[[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4-methylbenzoate
CID 92671991
(2R)-6-chloro-N-(2,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490360
(2R)-6-chloro-N-(4-iodo-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672997
(2S)-6-chloro-N-(2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491385
(2S)-6-chloro-N-(3,5-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490909
(2R)-N-tert-butyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28631176
(2R)-6-chloro-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490328
6-chloro-N-cyclopentyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 3370714
(2R)-N-(2-chloro-5-nitrophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38105006

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-N-(2-methyl-5-nitrophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-6-chloro-N-(2-methyl-5-nitrophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 93492267) is (2S)-6-chloro-N-(2-methyl-5-nitrophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-6-chloro-N-(2-methyl-5-nitrophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-6-chloro-N-(2-methyl-5-nitrophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2S)-6-chloro-N-(2-methyl-5-nitrophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is SECWZFONPQWPHS-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16ClN3O6S/c1-10-3-5-12(21(23)24)8-13(10)19-17(22)16-9-20(28(2,25)26)14-7-11(18)4-6-15(14)27-16/h3-8,16H,9H2,1-2H3,(H,19,22)/t16-/m0/s1.
What are the key properties of (2S)-6-chloro-N-(2-methyl-5-nitrophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-6-chloro-N-(2-methyl-5-nitrophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 425.85 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-N-(2-methyl-5-nitrophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 93492267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).