3-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-N,N-dimethylbenzamide

C27H31N3O4S — CID 46520009

IUPAC3-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-N,N-dimethylbenzamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C27H31N3O4S/c1-18-10-13-21(27(2,3)4)17-24(18)35(33,34)29-22-14-11-19(12-15-22)25(31)28-23-9-7-8-20(16-23)26(32)30(5)6/h7-17,29H,1-6H3,(H,28,31)
InChIKeyGWVBBGRSBVLNPT-UHFFFAOYSA-N
MW493.63 g/mol
LogP5.05
Rot. Bonds6

About 3-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-N,N-dimethylbenzamide

3-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-N,N-dimethylbenzamide (PubChem CID 46520009) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 3-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-N,N-dimethylbenzamide
PubChem CID46520009
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name3-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-N,N-dimethylbenzamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C27H31N3O4S/c1-18-10-13-21(27(2,3)4)17-24(18)35(33,34)29-22-14-11-19(12-15-22)25(31)28-23-9-7-8-20(16-23)26(32)30(5)6/h7-17,29H,1-6H3,(H,28,31)
InChIKeyGWVBBGRSBVLNPT-UHFFFAOYSA-N
XLogP5.05
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-benzamidophenyl)-4-[(2,5-dimethylphenyl)sulfonylamino]benzamide
CID 55868933
3-[(5-bromo-2-methylphenyl)sulfonylamino]-N,N-dimethylbenzamide
CID 24629318
N-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 43885864
N-[3-(4-tert-butylbenzoyl)phenyl]-3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 46778684
N,N-dimethyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 171822680
3-[[4-(tert-butylsulfamoyl)benzoyl]amino]-N,N-dimethylbenzamide
CID 32627137
3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 55349644
N-[3-(dimethylcarbamoyl)phenyl]-3-iodo-4-methylbenzamide
CID 17231812
N,N-dimethyl-3-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]benzamide
CID 30379157
3-[(4-acetamidobenzoyl)amino]-N,N-dimethylbenzamide
CID 134037398
3-acetamido-N-[4-methyl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 25359012
N-[3-(dimethylcarbamoyl)phenyl]-3-fluoro-4-methylbenzamide
CID 30379250

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-N,N-dimethylbenzamide (CID 46520009) is 3-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-N,N-dimethylbenzamide is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)N(C)C)c2)cc1.
What is the InChIKey of 3-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-N,N-dimethylbenzamide?
The InChIKey is GWVBBGRSBVLNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-18-10-13-21(27(2,3)4)17-24(18)35(33,34)29-22-14-11-19(12-15-22)25(31)28-23-9-7-8-20(16-23)26(32)30(5)6/h7-17,29H,1-6H3,(H,28,31).
What are the key properties of 3-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-N,N-dimethylbenzamide?
3-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 493.63 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 46520009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).