4-[(3-bromo-N-methylsulfonylanilino)methyl]-N-(2-ethylhexyl)benzamide

C23H31BrN2O3S — CID 133218548

IUPAC4-[(3-bromo-N-methylsulfonylanilino)methyl]-N-(2-ethylhexyl)benzamide
SMILESCCCCC(CC)CNC(=O)c1ccc(CN(c2cccc(Br)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H31BrN2O3S/c1-4-6-8-18(5-2)16-25-23(27)20-13-11-19(12-14-20)17-26(30(3,28)29)22-10-7-9-21(24)15-22/h7,9-15,18H,4-6,8,16-17H2,1-3H3,(H,25,27)
InChIKeyWOSLXVBOGGFCFF-UHFFFAOYSA-N
MW495.48 g/mol
LogP5.36
Rot. Bonds11

About 4-[(3-bromo-N-methylsulfonylanilino)methyl]-N-(2-ethylhexyl)benzamide

4-[(3-bromo-N-methylsulfonylanilino)methyl]-N-(2-ethylhexyl)benzamide (PubChem CID 133218548) has the molecular formula C23H31BrN2O3S and a molecular weight of 495.48 g/mol. Its IUPAC name is 4-[(3-bromo-N-methylsulfonylanilino)methyl]-N-(2-ethylhexyl)benzamide.

Molecular Properties

Compound Name4-[(3-bromo-N-methylsulfonylanilino)methyl]-N-(2-ethylhexyl)benzamide
PubChem CID133218548
Molecular FormulaC23H31BrN2O3S
Molecular Weight495.48 g/mol
Exact Mass494.12
IUPAC Name4-[(3-bromo-N-methylsulfonylanilino)methyl]-N-(2-ethylhexyl)benzamide
SMILESCCCCC(CC)CNC(=O)c1ccc(CN(c2cccc(Br)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H31BrN2O3S/c1-4-6-8-18(5-2)16-25-23(27)20-13-11-19(12-14-20)17-26(30(3,28)29)22-10-7-9-21(24)15-22/h7,9-15,18H,4-6,8,16-17H2,1-3H3,(H,25,27)
InChIKeyWOSLXVBOGGFCFF-UHFFFAOYSA-N
XLogP5.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,4-dichloro-N-methylsulfonylanilino)methyl]-N-(2-ethylhexyl)benzamide
CID 133202074
N-(2-ethylhexyl)-4-[(2-fluorophenyl)methyl-methylsulfonylamino]benzamide
CID 133163863
4-[[4-chloro-N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]-N-[(2S)-2-ethylhexyl]benzamide
CID 100505148
4-[(5-chloro-N-methylsulfonyl-2-phenoxyanilino)methyl]-N-(2-ethylhexyl)benzamide
CID 133202009
2-[benzyl(methylsulfonyl)amino]-N-(2-ethylhexyl)benzamide
CID 133185431
4-butyl-N-(2-ethylhexyl)benzamide
CID 91723782
N-(2-methylpropyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1106193
4-(dimethylamino)-N-(2-ethylhexyl)benzamide
CID 60520434
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide
CID 132740040
N-[(2R)-2-ethylhexyl]-3-methylsulfonylbenzamide
CID 36616680
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 132736489
4-[(N-methylsulfonylanilino)methyl]-N-[2-[[4-[(N-methylsulfonylanilino)methyl]benzoyl]amino]propyl]benzamide
CID 3119032

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-N-methylsulfonylanilino)methyl]-N-(2-ethylhexyl)benzamide?
The IUPAC name of 4-[(3-bromo-N-methylsulfonylanilino)methyl]-N-(2-ethylhexyl)benzamide (CID 133218548) is 4-[(3-bromo-N-methylsulfonylanilino)methyl]-N-(2-ethylhexyl)benzamide.
What is the SMILES notation for 4-[(3-bromo-N-methylsulfonylanilino)methyl]-N-(2-ethylhexyl)benzamide?
The canonical SMILES for 4-[(3-bromo-N-methylsulfonylanilino)methyl]-N-(2-ethylhexyl)benzamide is CCCCC(CC)CNC(=O)c1ccc(CN(c2cccc(Br)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-[(3-bromo-N-methylsulfonylanilino)methyl]-N-(2-ethylhexyl)benzamide?
The InChIKey is WOSLXVBOGGFCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN2O3S/c1-4-6-8-18(5-2)16-25-23(27)20-13-11-19(12-14-20)17-26(30(3,28)29)22-10-7-9-21(24)15-22/h7,9-15,18H,4-6,8,16-17H2,1-3H3,(H,25,27).
What are the key properties of 4-[(3-bromo-N-methylsulfonylanilino)methyl]-N-(2-ethylhexyl)benzamide?
4-[(3-bromo-N-methylsulfonylanilino)methyl]-N-(2-ethylhexyl)benzamide has a molecular weight of 495.48 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-N-methylsulfonylanilino)methyl]-N-(2-ethylhexyl)benzamide is sourced from PubChem (CID 133218548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).