N-(4-tert-butylphenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide

C19H23NO5S2 — CID 110166741

IUPACN-(4-tert-butylphenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC(=O)c2cccc(CS(C)(=O)=O)c2)cc1
InChIInChI=1S/C19H23NO5S2/c1-19(2,3)16-8-10-17(11-9-16)27(24,25)20-18(21)15-7-5-6-14(12-15)13-26(4,22)23/h5-12H,13H2,1-4H3,(H,20,21)
InChIKeyASWFWPIZFMKNLY-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.65
Rot. Bonds5

About N-(4-tert-butylphenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide

N-(4-tert-butylphenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide (PubChem CID 110166741) has the molecular formula C19H23NO5S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide
PubChem CID110166741
Molecular FormulaC19H23NO5S2
Molecular Weight409.53 g/mol
Exact Mass409.10
IUPAC NameN-(4-tert-butylphenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC(=O)c2cccc(CS(C)(=O)=O)c2)cc1
InChIInChI=1S/C19H23NO5S2/c1-19(2,3)16-8-10-17(11-9-16)27(24,25)20-18(21)15-7-5-6-14(12-15)13-26(4,22)23/h5-12H,13H2,1-4H3,(H,20,21)
InChIKeyASWFWPIZFMKNLY-UHFFFAOYSA-N
XLogP2.65
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide
CID 110166612
3-(methylsulfonylmethyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 9188162
N-[4-(2-bromoethyl)phenyl]sulfonyl-4-tert-butylbenzamide
CID 18977847
(2S)-2-[[3-(methylsulfonylmethyl)benzoyl]amino]-2-phenylbutanoic acid
CID 97233913
N-(3,5-dimethylphenyl)-3-(methylsulfonylmethyl)benzamide
CID 7668726
3-[(4-tert-butylphenyl)sulfonylamino]-N-methylbenzamide
CID 31580711
N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(methylsulfonylmethyl)benzamide
CID 56534380
N-[2-(benzylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide
CID 46437314
N-(4-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 110166891
N-(benzenesulfonyl)-4-(2,4,4-trimethylpentan-2-yl)benzamide
CID 22356861
N'-[3-(methylsulfonylmethyl)benzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 26281037
N-(4-tert-butylphenyl)sulfonyl-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 129458061

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-(4-tert-butylphenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide (CID 110166741) is N-(4-tert-butylphenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-(4-tert-butylphenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-(4-tert-butylphenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide is CC(C)(C)c1ccc(S(=O)(=O)NC(=O)c2cccc(CS(C)(=O)=O)c2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide?
The InChIKey is ASWFWPIZFMKNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S2/c1-19(2,3)16-8-10-17(11-9-16)27(24,25)20-18(21)15-7-5-6-14(12-15)13-26(4,22)23/h5-12H,13H2,1-4H3,(H,20,21).
What are the key properties of N-(4-tert-butylphenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide?
N-(4-tert-butylphenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide has a molecular weight of 409.53 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 110166741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).