3-(methylsulfonylmethyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide

C18H22N2O5S2 — CID 9188162

IUPAC3-(methylsulfonylmethyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)c2cccc(CS(C)(=O)=O)c2)cc1
InChIInChI=1S/C18H22N2O5S2/c1-13(2)20-27(24,25)17-9-7-16(8-10-17)19-18(21)15-6-4-5-14(11-15)12-26(3,22)23/h4-11,13,20H,12H2,1-3H3,(H,19,21)
InChIKeyDJDVMOIEUPZNLQ-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.17
Rot. Bonds7

About 3-(methylsulfonylmethyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide

3-(methylsulfonylmethyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide (PubChem CID 9188162) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-(methylsulfonylmethyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(methylsulfonylmethyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
PubChem CID9188162
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC Name3-(methylsulfonylmethyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)c2cccc(CS(C)(=O)=O)c2)cc1
InChIInChI=1S/C18H22N2O5S2/c1-13(2)20-27(24,25)17-9-7-16(8-10-17)19-18(21)15-6-4-5-14(11-15)12-26(3,22)23/h4-11,13,20H,12H2,1-3H3,(H,19,21)
InChIKeyDJDVMOIEUPZNLQ-UHFFFAOYSA-N
XLogP2.17
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-3-(propan-2-ylsulfamoyl)benzamide
CID 26499556
3-phenoxy-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 8752814
N-(3,5-dimethylphenyl)-3-(methylsulfonylmethyl)benzamide
CID 7668726
N-(4-acetamidophenyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 27648936
N-(3,4-dimethoxyphenyl)-3-(methylsulfonylmethyl)benzamide
CID 27667578
N-(4-bromo-3-methylphenyl)-3-(methylsulfonylmethyl)benzamide
CID 27667538
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(methylsulfonylmethyl)benzamide
CID 55778199
N-(4-fluorophenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide
CID 110166612
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-3-fluorobenzamide
CID 7333137
3-(propan-2-ylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 26698538
N-(4-tert-butylphenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide
CID 110166741
4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 4924513

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonylmethyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide?
The IUPAC name of 3-(methylsulfonylmethyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide (CID 9188162) is 3-(methylsulfonylmethyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 3-(methylsulfonylmethyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 3-(methylsulfonylmethyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide is CC(C)NS(=O)(=O)c1ccc(NC(=O)c2cccc(CS(C)(=O)=O)c2)cc1.
What is the InChIKey of 3-(methylsulfonylmethyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide?
The InChIKey is DJDVMOIEUPZNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S2/c1-13(2)20-27(24,25)17-9-7-16(8-10-17)19-18(21)15-6-4-5-14(11-15)12-26(3,22)23/h4-11,13,20H,12H2,1-3H3,(H,19,21).
What are the key properties of 3-(methylsulfonylmethyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide?
3-(methylsulfonylmethyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide has a molecular weight of 410.52 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 9188162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).