N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide

C14H23BrN2O2S — CID 106076580

IUPACN-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)Nc1cc(C)ccc1Br
InChIInChI=1S/C14H23BrN2O2S/c1-3-8-16-9-4-5-10-20(18,19)17-14-11-12(2)6-7-13(14)15/h6-7,11,16-17H,3-5,8-10H2,1-2H3
InChIKeySYKLJVJGIGNMQW-UHFFFAOYSA-N
MW363.32 g/mol
LogP3.28
Rot. Bonds9

About N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide

N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide (PubChem CID 106076580) has the molecular formula C14H23BrN2O2S and a molecular weight of 363.32 g/mol. Its IUPAC name is N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide
PubChem CID106076580
Molecular FormulaC14H23BrN2O2S
Molecular Weight363.32 g/mol
Exact Mass362.07
IUPAC NameN-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)Nc1cc(C)ccc1Br
InChIInChI=1S/C14H23BrN2O2S/c1-3-8-16-9-4-5-10-20(18,19)17-14-11-12(2)6-7-13(14)15/h6-7,11,16-17H,3-5,8-10H2,1-2H3
InChIKeySYKLJVJGIGNMQW-UHFFFAOYSA-N
XLogP3.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 53.28
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

N-(2-methoxy-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106059710
N-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106078956
N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106087809
2-bromo-5-methyl-N-(propylsulfamoyl)aniline
CID 114808956
N-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106042677
N-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106076643
N-(2,4-dibromophenyl)-2-(propylamino)ethanesulfonamide
CID 106003339
3-[(2-bromo-5-methylphenyl)sulfamoyl]propanoic acid
CID 82760976
N-(2,6-dimethyl-3-pyridinyl)-4-(propylamino)butane-1-sulfonamide
CID 106071169
N-(3-bromo-4-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106067034
3-(propylamino)-N-(2,4,6-tribromophenyl)propane-1-sulfonamide
CID 106002412
N-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide
CID 106088845

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide?
The IUPAC name of N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide (CID 106076580) is N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide?
The canonical SMILES for N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide is CCCNCCCCS(=O)(=O)Nc1cc(C)ccc1Br.
What is the InChIKey of N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide?
The InChIKey is SYKLJVJGIGNMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2S/c1-3-8-16-9-4-5-10-20(18,19)17-14-11-12(2)6-7-13(14)15/h6-7,11,16-17H,3-5,8-10H2,1-2H3.
What are the key properties of N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide?
N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide has a molecular weight of 363.32 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide is sourced from PubChem (CID 106076580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).