(2R)-N,N-dimethyl-4-(4-methyl-3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H19N3O6S — CID 38942070

IUPAC(2R)-N,N-dimethyl-4-(4-methyl-3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C(=O)N(C)C)Oc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O6S/c1-12-8-9-13(10-15(12)21(23)24)28(25,26)20-11-17(18(22)19(2)3)27-16-7-5-4-6-14(16)20/h4-10,17H,11H2,1-3H3/t17-/m1/s1
InChIKeyCMJKQSJAAGJDQL-QGZVFWFLSA-N
MW405.43 g/mol
LogP1.95
Rot. Bonds4

About (2R)-N,N-dimethyl-4-(4-methyl-3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N,N-dimethyl-4-(4-methyl-3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 38942070) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is (2R)-N,N-dimethyl-4-(4-methyl-3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N,N-dimethyl-4-(4-methyl-3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID38942070
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name(2R)-N,N-dimethyl-4-(4-methyl-3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C(=O)N(C)C)Oc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O6S/c1-12-8-9-13(10-15(12)21(23)24)28(25,26)20-11-17(18(22)19(2)3)27-16-7-5-4-6-14(16)20/h4-10,17H,11H2,1-3H3/t17-/m1/s1
InChIKeyCMJKQSJAAGJDQL-QGZVFWFLSA-N
XLogP1.95
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.95
H-Bond Donors ≤ 50
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)-N,N-dimethyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178459
(2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40882604
(2R)-N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178476
(2R)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178473
4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42942238
methyl 4-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 78686841
4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096461
(2R)-N-[(4-chlorophenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94019000
4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 155944113
(2S)-N-[(2-methoxyphenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94018437
4-(benzenesulfonyl)-N-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096458
4-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096495

Frequently Asked Questions

What is the IUPAC name of (2R)-N,N-dimethyl-4-(4-methyl-3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N,N-dimethyl-4-(4-methyl-3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 38942070) is (2R)-N,N-dimethyl-4-(4-methyl-3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N,N-dimethyl-4-(4-methyl-3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N,N-dimethyl-4-(4-methyl-3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N(C)C)Oc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of (2R)-N,N-dimethyl-4-(4-methyl-3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is CMJKQSJAAGJDQL-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-12-8-9-13(10-15(12)21(23)24)28(25,26)20-11-17(18(22)19(2)3)27-16-7-5-4-6-14(16)20/h4-10,17H,11H2,1-3H3/t17-/m1/s1.
What are the key properties of (2R)-N,N-dimethyl-4-(4-methyl-3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N,N-dimethyl-4-(4-methyl-3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 405.43 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,N-dimethyl-4-(4-methyl-3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 38942070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).