3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide

C26H27N3O5S — CID 55349644

IUPAC3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C26H27N3O5S/c1-16-8-9-18(26(2,3)4)13-23(16)35(32,33)29-20-7-5-6-17(12-20)25(31)27-19-10-11-22-21(14-19)28-24(30)15-34-22/h5-14,29H,15H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyGBKZJNSRQATDPW-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.68
Rot. Bonds5

About 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide

3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide (PubChem CID 55349644) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide.

Molecular Properties

Compound Name3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
PubChem CID55349644
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C26H27N3O5S/c1-16-8-9-18(26(2,3)4)13-23(16)35(32,33)29-20-7-5-6-17(12-20)25(31)27-19-10-11-22-21(14-19)28-24(30)15-34-22/h5-14,29H,15H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyGBKZJNSRQATDPW-UHFFFAOYSA-N
XLogP4.68
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-N,N-dimethylbenzamide
CID 46520009
3-hydroxy-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 145472125
N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 22548261
3-(dimethylamino)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 51153492
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid
CID 18230441
3-acetamido-N-[4-methyl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 25359012
N-(4-acetamidophenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023831
N-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 43885864
N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 55618967
N-(4-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763806
N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 46799199
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-5-sulfamoylthiophene-3-carboxamide
CID 55462745

Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide?
The IUPAC name of 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide (CID 55349644) is 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide.
What is the SMILES notation for 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide?
The canonical SMILES for 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)NC(=O)CO3)c1.
What is the InChIKey of 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide?
The InChIKey is GBKZJNSRQATDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-16-8-9-18(26(2,3)4)13-23(16)35(32,33)29-20-7-5-6-17(12-20)25(31)27-19-10-11-22-21(14-19)28-24(30)15-34-22/h5-14,29H,15H2,1-4H3,(H,27,31)(H,28,30).
What are the key properties of 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide?
3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide has a molecular weight of 493.59 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide is sourced from PubChem (CID 55349644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).