N-(benzenesulfonyl)-4-(2,4,4-trimethylpentan-2-yl)benzamide

C21H27NO3S — CID 22356861

IUPACN-(benzenesulfonyl)-4-(2,4,4-trimethylpentan-2-yl)benzamide
SMILESCC(C)(C)CC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H27NO3S/c1-20(2,3)15-21(4,5)17-13-11-16(12-14-17)19(23)22-26(24,25)18-9-7-6-8-10-18/h6-14H,15H2,1-5H3,(H,22,23)
InChIKeyLXPNPHIAMVLCFJ-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.52
Rot. Bonds5

About N-(benzenesulfonyl)-4-(2,4,4-trimethylpentan-2-yl)benzamide

N-(benzenesulfonyl)-4-(2,4,4-trimethylpentan-2-yl)benzamide (PubChem CID 22356861) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-(2,4,4-trimethylpentan-2-yl)benzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-(2,4,4-trimethylpentan-2-yl)benzamide
PubChem CID22356861
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC NameN-(benzenesulfonyl)-4-(2,4,4-trimethylpentan-2-yl)benzamide
SMILESCC(C)(C)CC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H27NO3S/c1-20(2,3)15-21(4,5)17-13-11-16(12-14-17)19(23)22-26(24,25)18-9-7-6-8-10-18/h6-14H,15H2,1-5H3,(H,22,23)
InChIKeyLXPNPHIAMVLCFJ-UHFFFAOYSA-N
XLogP4.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-(benzenesulfonyl)-1-N-methylbenzene-1,4-dicarboxamide
CID 90126567
phenyl-[4-(2,4,4-trimethylpentan-2-yl)phenyl]methanone
CID 138525815
4-amino-N-(benzenesulfonyl)benzamide
CID 12876556
N-(benzenesulfonyl)-4-chlorobenzamide
CID 2355220
1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone
CID 117336917
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463
N-[4-(2-bromoethyl)phenyl]sulfonyl-4-tert-butylbenzamide
CID 18977847
N-(benzenesulfonyl)-3,4-dichlorobenzamide
CID 47108670
1-(benzenesulfonyl)-3-(4-tert-butylphenyl)urea
CID 58646054
2,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]propanedioic acid
CID 150310481
4-acetyl-N-[4-[2-[4-(methylsulfamoyl)phenyl]propan-2-yl]phenyl]sulfonylbenzamide
CID 59994942
5-N-(benzenesulfonyl)-2-N-methylpyridine-2,5-dicarboxamide
CID 54564954

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-(2,4,4-trimethylpentan-2-yl)benzamide?
The IUPAC name of N-(benzenesulfonyl)-4-(2,4,4-trimethylpentan-2-yl)benzamide (CID 22356861) is N-(benzenesulfonyl)-4-(2,4,4-trimethylpentan-2-yl)benzamide.
What is the SMILES notation for N-(benzenesulfonyl)-4-(2,4,4-trimethylpentan-2-yl)benzamide?
The canonical SMILES for N-(benzenesulfonyl)-4-(2,4,4-trimethylpentan-2-yl)benzamide is CC(C)(C)CC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-4-(2,4,4-trimethylpentan-2-yl)benzamide?
The InChIKey is LXPNPHIAMVLCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-20(2,3)15-21(4,5)17-13-11-16(12-14-17)19(23)22-26(24,25)18-9-7-6-8-10-18/h6-14H,15H2,1-5H3,(H,22,23).
What are the key properties of N-(benzenesulfonyl)-4-(2,4,4-trimethylpentan-2-yl)benzamide?
N-(benzenesulfonyl)-4-(2,4,4-trimethylpentan-2-yl)benzamide has a molecular weight of 373.52 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-4-(2,4,4-trimethylpentan-2-yl)benzamide is sourced from PubChem (CID 22356861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).