2-bromo-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-5-(2-methoxyethylsulfamoyl)benzamide

C17H25BrN2O5S — CID 96509276

IUPAC2-bromo-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-5-(2-methoxyethylsulfamoyl)benzamide
SMILESCOCCNS(=O)(=O)c1ccc(Br)c(C(=O)NC[C@H]2CCC[C@H](O)C2)c1
InChIInChI=1S/C17H25BrN2O5S/c1-25-8-7-20-26(23,24)14-5-6-16(18)15(10-14)17(22)19-11-12-3-2-4-13(21)9-12/h5-6,10,12-13,20-21H,2-4,7-9,11H2,1H3,(H,19,22)/t12-,13-/m0/s1
InChIKeyZKUJEARXMSSBPG-STQMWFEESA-N
MW449.37 g/mol
LogP1.65
Rot. Bonds8

About 2-bromo-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-5-(2-methoxyethylsulfamoyl)benzamide

2-bromo-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-5-(2-methoxyethylsulfamoyl)benzamide (PubChem CID 96509276) has the molecular formula C17H25BrN2O5S and a molecular weight of 449.37 g/mol. Its IUPAC name is 2-bromo-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-5-(2-methoxyethylsulfamoyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-5-(2-methoxyethylsulfamoyl)benzamide
PubChem CID96509276
Molecular FormulaC17H25BrN2O5S
Molecular Weight449.37 g/mol
Exact Mass448.07
IUPAC Name2-bromo-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-5-(2-methoxyethylsulfamoyl)benzamide
SMILESCOCCNS(=O)(=O)c1ccc(Br)c(C(=O)NC[C@H]2CCC[C@H](O)C2)c1
InChIInChI=1S/C17H25BrN2O5S/c1-25-8-7-20-26(23,24)14-5-6-16(18)15(10-14)17(22)19-11-12-3-2-4-13(21)9-12/h5-6,10,12-13,20-21H,2-4,7-9,11H2,1H3,(H,19,22)/t12-,13-/m0/s1
InChIKeyZKUJEARXMSSBPG-STQMWFEESA-N
XLogP1.65
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[[(1R,3S)-3-hydroxycyclohexyl]methyl]-5-(2-methoxyethylsulfamoyl)benzamide
CID 96509275
2-bromo-5-(2-methoxyethylsulfamoyl)-N-(1-methoxypropan-2-yl)benzamide
CID 43006104
2-bromo-5-(2-methoxyethylsulfamoyl)-N-[(4-methylphenyl)methyl]benzamide
CID 31541929
2-bromo-5-(2-methoxyethylsulfamoyl)-N-[4-(2-methylbutan-2-yl)cyclohexyl]benzamide
CID 33295438
2-bromo-5-(2-methoxyethylsulfamoyl)-N-[(2-methylphenyl)methyl]benzamide
CID 39731459
propan-2-yl 2-[[2-bromo-5-(2-methoxyethylsulfamoyl)benzoyl]amino]acetate
CID 56543594
2-bromo-5-(2-methoxyethylsulfamoyl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 17474206
2-bromo-5-(2-methoxyethylsulfamoyl)-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 31541259
2-bromo-N-(2-hydroxy-2-phenylethyl)-5-(2-methoxyethylsulfamoyl)benzamide
CID 55527805
4-bromo-N-(2-methoxyethyl)-3-(4-methylsulfonylpiperazine-1-carbonyl)benzenesulfonamide
CID 55822310
2-bromo-N-(2-methoxyethyl)-5-sulfamoylbenzamide
CID 31540706
3-bromo-N-[(3-hydroxycyclohexyl)methyl]-2-methylbenzamide
CID 103707638

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-5-(2-methoxyethylsulfamoyl)benzamide?
The IUPAC name of 2-bromo-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-5-(2-methoxyethylsulfamoyl)benzamide (CID 96509276) is 2-bromo-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-5-(2-methoxyethylsulfamoyl)benzamide.
What is the SMILES notation for 2-bromo-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-5-(2-methoxyethylsulfamoyl)benzamide?
The canonical SMILES for 2-bromo-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-5-(2-methoxyethylsulfamoyl)benzamide is COCCNS(=O)(=O)c1ccc(Br)c(C(=O)NC[C@H]2CCC[C@H](O)C2)c1.
What is the InChIKey of 2-bromo-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-5-(2-methoxyethylsulfamoyl)benzamide?
The InChIKey is ZKUJEARXMSSBPG-STQMWFEESA-N. The full InChI is InChI=1S/C17H25BrN2O5S/c1-25-8-7-20-26(23,24)14-5-6-16(18)15(10-14)17(22)19-11-12-3-2-4-13(21)9-12/h5-6,10,12-13,20-21H,2-4,7-9,11H2,1H3,(H,19,22)/t12-,13-/m0/s1.
What are the key properties of 2-bromo-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-5-(2-methoxyethylsulfamoyl)benzamide?
2-bromo-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-5-(2-methoxyethylsulfamoyl)benzamide has a molecular weight of 449.37 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-5-(2-methoxyethylsulfamoyl)benzamide is sourced from PubChem (CID 96509276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).