N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-nitrobenzamide

C22H19N3O6S — CID 51065931

IUPACN-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-nitrobenzamide
SMILESCC1CN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c2ccccc2O1
InChIInChI=1S/C22H19N3O6S/c1-15-14-24(20-4-2-3-5-21(20)31-15)32(29,30)19-12-8-17(9-13-19)23-22(26)16-6-10-18(11-7-16)25(27)28/h2-13,15H,14H2,1H3,(H,23,26)
InChIKeyPHQVUQGUMDFZBK-UHFFFAOYSA-N
MW453.48 g/mol
LogP3.82
Rot. Bonds5

About N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-nitrobenzamide

N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-nitrobenzamide (PubChem CID 51065931) has the molecular formula C22H19N3O6S and a molecular weight of 453.48 g/mol. Its IUPAC name is N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-nitrobenzamide
PubChem CID51065931
Molecular FormulaC22H19N3O6S
Molecular Weight453.48 g/mol
Exact Mass453.10
IUPAC NameN-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-nitrobenzamide
SMILESCC1CN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c2ccccc2O1
InChIInChI=1S/C22H19N3O6S/c1-15-14-24(20-4-2-3-5-21(20)31-15)32(29,30)19-12-8-17(9-13-19)23-22(26)16-6-10-18(11-7-16)25(27)28/h2-13,15H,14H2,1H3,(H,23,26)
InChIKeyPHQVUQGUMDFZBK-UHFFFAOYSA-N
XLogP3.82
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 53.82
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

N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-nitrobenzamide
CID 1362502
N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]adamantane-1-carboxamide
CID 51065942
6-chloro-N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-oxochromene-2-carboxamide
CID 52988546
4-morpholin-4-ylsulfonyl-N-(4-nitrophenyl)benzamide
CID 4282639
N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
N-[4-(dimethylsulfamoyl)phenyl]-4-nitrobenzamide
CID 2672860
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-phenylbenzamide
CID 40606298
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-phenylbenzamide
CID 6463291
3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-(4-nitrophenyl)benzamide
CID 75852609
potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid
CID 54607027
N-[4-(benzenesulfonamido)phenyl]-4-nitrobenzamide
CID 4230434
(2R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94864138

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-nitrobenzamide (CID 51065931) is N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-nitrobenzamide is CC1CN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c2ccccc2O1.
What is the InChIKey of N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-nitrobenzamide?
The InChIKey is PHQVUQGUMDFZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6S/c1-15-14-24(20-4-2-3-5-21(20)31-15)32(29,30)19-12-8-17(9-13-19)23-22(26)16-6-10-18(11-7-16)25(27)28/h2-13,15H,14H2,1H3,(H,23,26).
What are the key properties of N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-nitrobenzamide?
N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-nitrobenzamide has a molecular weight of 453.48 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 51065931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).