3-bromo-4-methyl-N-pentyl-5-sulfamoylbenzamide

C13H19BrN2O3S — CID 81488626

IUPAC3-bromo-4-methyl-N-pentyl-5-sulfamoylbenzamide
SMILESCCCCCNC(=O)c1cc(Br)c(C)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H19BrN2O3S/c1-3-4-5-6-16-13(17)10-7-11(14)9(2)12(8-10)20(15,18)19/h7-8H,3-6H2,1-2H3,(H,16,17)(H2,15,18,19)
InChIKeyQMMRZSJWEIRYSY-UHFFFAOYSA-N
MW363.28 g/mol
LogP2.32
Rot. Bonds6

About 3-bromo-4-methyl-N-pentyl-5-sulfamoylbenzamide

3-bromo-4-methyl-N-pentyl-5-sulfamoylbenzamide (PubChem CID 81488626) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-pentyl-5-sulfamoylbenzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-pentyl-5-sulfamoylbenzamide
PubChem CID81488626
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name3-bromo-4-methyl-N-pentyl-5-sulfamoylbenzamide
SMILESCCCCCNC(=O)c1cc(Br)c(C)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H19BrN2O3S/c1-3-4-5-6-16-13(17)10-7-11(14)9(2)12(8-10)20(15,18)19/h7-8H,3-6H2,1-2H3,(H,16,17)(H2,15,18,19)
InChIKeyQMMRZSJWEIRYSY-UHFFFAOYSA-N
XLogP2.32
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-hexyl-4-methyl-5-sulfamoylbenzamide
CID 81479870
5-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]pentanoic acid
CID 119235149
3-chloro-4-methyl-N-propyl-5-sulfamoylbenzamide
CID 65375338
7-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]heptanoic acid
CID 119227574
3-fluoro-4-methoxy-N-pentyl-5-sulfamoylbenzamide
CID 65373435
N-hexyl-3-methyl-5-sulfamoylbenzamide
CID 65380984
3,4-dimethyl-5-(methylsulfamoyl)-N-pentylbenzamide
CID 17476236
3-bromo-N-hexan-3-yl-4-methyl-5-sulfamoylbenzamide
CID 81479852
N-ethyl-3,4-dimethyl-5-sulfamoylbenzamide
CID 47109334
3-fluoro-N-pentyl-5-sulfamoylbenzamide
CID 65375754
3-bromo-5-methyl-N-octylbenzamide
CID 104852918
3-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]propanoic acid
CID 119177471

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-pentyl-5-sulfamoylbenzamide?
The IUPAC name of 3-bromo-4-methyl-N-pentyl-5-sulfamoylbenzamide (CID 81488626) is 3-bromo-4-methyl-N-pentyl-5-sulfamoylbenzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-pentyl-5-sulfamoylbenzamide?
The canonical SMILES for 3-bromo-4-methyl-N-pentyl-5-sulfamoylbenzamide is CCCCCNC(=O)c1cc(Br)c(C)c(S(N)(=O)=O)c1.
What is the InChIKey of 3-bromo-4-methyl-N-pentyl-5-sulfamoylbenzamide?
The InChIKey is QMMRZSJWEIRYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-3-4-5-6-16-13(17)10-7-11(14)9(2)12(8-10)20(15,18)19/h7-8H,3-6H2,1-2H3,(H,16,17)(H2,15,18,19).
What are the key properties of 3-bromo-4-methyl-N-pentyl-5-sulfamoylbenzamide?
3-bromo-4-methyl-N-pentyl-5-sulfamoylbenzamide has a molecular weight of 363.28 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-pentyl-5-sulfamoylbenzamide is sourced from PubChem (CID 81488626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).