4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C16H16N2O6S2 — CID 42942238

IUPAC4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CC(C(N)=O)Oc3ccccc32)cc1
InChIInChI=1S/C16H16N2O6S2/c1-25(20,21)11-6-8-12(9-7-11)26(22,23)18-10-15(16(17)19)24-14-5-3-2-4-13(14)18/h2-9,15H,10H2,1H3,(H2,17,19)
InChIKeyHSLNCQSLQHXUMI-UHFFFAOYSA-N
MW396.45 g/mol
LogP0.53
Rot. Bonds4

About 4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 42942238) has the molecular formula C16H16N2O6S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID42942238
Molecular FormulaC16H16N2O6S2
Molecular Weight396.45 g/mol
Exact Mass396.04
IUPAC Name4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CC(C(N)=O)Oc3ccccc32)cc1
InChIInChI=1S/C16H16N2O6S2/c1-25(20,21)11-6-8-12(9-7-11)26(22,23)18-10-15(16(17)19)24-14-5-3-2-4-13(14)18/h2-9,15H,10H2,1H3,(H2,17,19)
InChIKeyHSLNCQSLQHXUMI-UHFFFAOYSA-N
XLogP0.53
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(2-methoxyethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43061482
(2S)-N,N-dimethyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178459
4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 62999290
4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 155944113
(2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92732746
4-(4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24511325
methyl 4-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 78686841
4-(2-phenylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42946362
(2S)-4-(4-methoxyphenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 26008329
methyl (2R)-4-[4-(ethoxycarbonylamino)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125050759
[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone
CID 53280659
(2R)-4-(benzenesulfonyl)-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080026

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 42942238) is 4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)c1ccc(S(=O)(=O)N2CC(C(N)=O)Oc3ccccc32)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is HSLNCQSLQHXUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S2/c1-25(20,21)11-6-8-12(9-7-11)26(22,23)18-10-15(16(17)19)24-14-5-3-2-4-13(14)18/h2-9,15H,10H2,1H3,(H2,17,19).
What are the key properties of 4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 42942238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).