4-bromo-N-butyl-2-cyclohexylsulfonyl-5-sulfamoylbenzamide

C17H25BrN2O5S2 — CID 126508968

IUPAC4-bromo-N-butyl-2-cyclohexylsulfonyl-5-sulfamoylbenzamide
SMILESCCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)C1CCCCC1
InChIInChI=1S/C17H25BrN2O5S2/c1-2-3-9-20-17(21)13-10-16(27(19,24)25)14(18)11-15(13)26(22,23)12-7-5-4-6-8-12/h10-12H,2-9H2,1H3,(H,20,21)(H2,19,24,25)
InChIKeyADZJIEUIYRWVJN-UHFFFAOYSA-N
MW481.43 g/mol
LogP2.73
Rot. Bonds7

About 4-bromo-N-butyl-2-cyclohexylsulfonyl-5-sulfamoylbenzamide

4-bromo-N-butyl-2-cyclohexylsulfonyl-5-sulfamoylbenzamide (PubChem CID 126508968) has the molecular formula C17H25BrN2O5S2 and a molecular weight of 481.43 g/mol. Its IUPAC name is 4-bromo-N-butyl-2-cyclohexylsulfonyl-5-sulfamoylbenzamide.

Molecular Properties

Compound Name4-bromo-N-butyl-2-cyclohexylsulfonyl-5-sulfamoylbenzamide
PubChem CID126508968
Molecular FormulaC17H25BrN2O5S2
Molecular Weight481.43 g/mol
Exact Mass480.04
IUPAC Name4-bromo-N-butyl-2-cyclohexylsulfonyl-5-sulfamoylbenzamide
SMILESCCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)C1CCCCC1
InChIInChI=1S/C17H25BrN2O5S2/c1-2-3-9-20-17(21)13-10-16(27(19,24)25)14(18)11-15(13)26(22,23)12-7-5-4-6-8-12/h10-12H,2-9H2,1H3,(H,20,21)(H2,19,24,25)
InChIKeyADZJIEUIYRWVJN-UHFFFAOYSA-N
XLogP2.73
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-cyclohexyl-2-cyclohexylsulfonyl-5-sulfamoylbenzamide
CID 126508892
2-benzylsulfanyl-4-bromo-N-butyl-5-sulfamoylbenzamide
CID 126508116
4,6-dibromo-1-N,3-N-dibutylbenzene-1,3-dicarboxamide
CID 57338151
2,4-dichloro-N-pentyl-5-sulfamoylbenzamide
CID 60635006
2-bromo-N-butyl-5-nitro-3-sulfamoylbenzamide
CID 65375952
2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride
CID 65397654
2-chloro-4-fluoro-N-pentyl-5-sulfamoylbenzamide
CID 65373631
2-benzylsulfonyl-4-bromo-N-(2-hydroxyethyl)-5-sulfamoylbenzamide
CID 126509348
4-bromo-2-fluoro-N-(3-methylbutyl)-5-sulfamoylbenzamide
CID 65374809
3-bromo-4-methyl-N-pentyl-5-sulfamoylbenzamide
CID 81488626
5-bromo-2-methyl-N-propyl-3-sulfamoylbenzamide
CID 65375922
3-bromo-N-hexyl-4-methyl-5-sulfamoylbenzamide
CID 81479870

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-butyl-2-cyclohexylsulfonyl-5-sulfamoylbenzamide?
The IUPAC name of 4-bromo-N-butyl-2-cyclohexylsulfonyl-5-sulfamoylbenzamide (CID 126508968) is 4-bromo-N-butyl-2-cyclohexylsulfonyl-5-sulfamoylbenzamide.
What is the SMILES notation for 4-bromo-N-butyl-2-cyclohexylsulfonyl-5-sulfamoylbenzamide?
The canonical SMILES for 4-bromo-N-butyl-2-cyclohexylsulfonyl-5-sulfamoylbenzamide is CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)C1CCCCC1.
What is the InChIKey of 4-bromo-N-butyl-2-cyclohexylsulfonyl-5-sulfamoylbenzamide?
The InChIKey is ADZJIEUIYRWVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O5S2/c1-2-3-9-20-17(21)13-10-16(27(19,24)25)14(18)11-15(13)26(22,23)12-7-5-4-6-8-12/h10-12H,2-9H2,1H3,(H,20,21)(H2,19,24,25).
What are the key properties of 4-bromo-N-butyl-2-cyclohexylsulfonyl-5-sulfamoylbenzamide?
4-bromo-N-butyl-2-cyclohexylsulfonyl-5-sulfamoylbenzamide has a molecular weight of 481.43 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-butyl-2-cyclohexylsulfonyl-5-sulfamoylbenzamide is sourced from PubChem (CID 126508968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).