4-tert-butyl-N-[3-[[4-[ethylsulfonyl(methyl)amino]benzoyl]amino]phenyl]benzamide

C27H31N3O4S — CID 99956067

IUPAC4-tert-butyl-N-[3-[[4-[ethylsulfonyl(methyl)amino]benzoyl]amino]phenyl]benzamide
SMILESCCS(=O)(=O)N(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C27H31N3O4S/c1-6-35(33,34)30(5)24-16-12-20(13-17-24)26(32)29-23-9-7-8-22(18-23)28-25(31)19-10-14-21(15-11-19)27(2,3)4/h7-18H,6H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyXGGOSCGVRVILRQ-UHFFFAOYSA-N
MW493.63 g/mol
LogP5.27
Rot. Bonds7

About 4-tert-butyl-N-[3-[[4-[ethylsulfonyl(methyl)amino]benzoyl]amino]phenyl]benzamide

4-tert-butyl-N-[3-[[4-[ethylsulfonyl(methyl)amino]benzoyl]amino]phenyl]benzamide (PubChem CID 99956067) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[[4-[ethylsulfonyl(methyl)amino]benzoyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[[4-[ethylsulfonyl(methyl)amino]benzoyl]amino]phenyl]benzamide
PubChem CID99956067
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name4-tert-butyl-N-[3-[[4-[ethylsulfonyl(methyl)amino]benzoyl]amino]phenyl]benzamide
SMILESCCS(=O)(=O)N(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C27H31N3O4S/c1-6-35(33,34)30(5)24-16-12-20(13-17-24)26(32)29-23-9-7-8-22(18-23)28-25(31)19-10-14-21(15-11-19)27(2,3)4/h7-18H,6H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyXGGOSCGVRVILRQ-UHFFFAOYSA-N
XLogP5.27
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromophenyl)-4-[ethylsulfonyl(methyl)amino]benzamide
CID 8991381
N-[3-(butanoylamino)phenyl]-4-tert-butylbenzamide
CID 4003152
N-(3-acetamidophenyl)-4-tert-butylbenzamide
CID 722339
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-(dimethylsulfamoyl)benzamide
CID 100625475
4-[methyl(methylsulfonyl)amino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide
CID 1006597
4-tert-butyl-N-(3-tert-butylphenyl)benzamide
CID 170716267
4-tert-butyl-N-[3-[[(2S)-2-(N-methylsulfonylanilino)butanoyl]amino]phenyl]benzamide
CID 94013317
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-4-[ethylsulfonyl(methyl)amino]benzamide
CID 21367810
N-(3-bromophenyl)-3-[ethylsulfonyl(methyl)amino]benzamide
CID 100785831
N-[3-[(4-bromobenzoyl)amino]phenyl]-4-tert-butylbenzamide
CID 3100149
N-(3-acetylphenyl)-4-[dimethylsulfamoyl(methyl)amino]benzamide
CID 92664202
N-tert-butyl-2-[[4-[ethylsulfonyl(methyl)amino]benzoyl]amino]benzamide
CID 21367377

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[[4-[ethylsulfonyl(methyl)amino]benzoyl]amino]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[[4-[ethylsulfonyl(methyl)amino]benzoyl]amino]phenyl]benzamide (CID 99956067) is 4-tert-butyl-N-[3-[[4-[ethylsulfonyl(methyl)amino]benzoyl]amino]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[[4-[ethylsulfonyl(methyl)amino]benzoyl]amino]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[[4-[ethylsulfonyl(methyl)amino]benzoyl]amino]phenyl]benzamide is CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[[4-[ethylsulfonyl(methyl)amino]benzoyl]amino]phenyl]benzamide?
The InChIKey is XGGOSCGVRVILRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-6-35(33,34)30(5)24-16-12-20(13-17-24)26(32)29-23-9-7-8-22(18-23)28-25(31)19-10-14-21(15-11-19)27(2,3)4/h7-18H,6H2,1-5H3,(H,28,31)(H,29,32).
What are the key properties of 4-tert-butyl-N-[3-[[4-[ethylsulfonyl(methyl)amino]benzoyl]amino]phenyl]benzamide?
4-tert-butyl-N-[3-[[4-[ethylsulfonyl(methyl)amino]benzoyl]amino]phenyl]benzamide has a molecular weight of 493.63 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[[4-[ethylsulfonyl(methyl)amino]benzoyl]amino]phenyl]benzamide is sourced from PubChem (CID 99956067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).