3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide

C15H24BrNO3S — CID 81480451

IUPAC3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide
SMILESCCCCCC(C)NS(=O)(=O)c1cc(CO)cc(Br)c1C
InChIInChI=1S/C15H24BrNO3S/c1-4-5-6-7-11(2)17-21(19,20)15-9-13(10-18)8-14(16)12(15)3/h8-9,11,17-18H,4-7,10H2,1-3H3
InChIKeyKIKIIXUUVQVUDZ-UHFFFAOYSA-N
MW378.33 g/mol
LogP3.50
Rot. Bonds8

About 3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide

3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide (PubChem CID 81480451) has the molecular formula C15H24BrNO3S and a molecular weight of 378.33 g/mol. Its IUPAC name is 3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide
PubChem CID81480451
Molecular FormulaC15H24BrNO3S
Molecular Weight378.33 g/mol
Exact Mass377.07
IUPAC Name3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide
SMILESCCCCCC(C)NS(=O)(=O)c1cc(CO)cc(Br)c1C
InChIInChI=1S/C15H24BrNO3S/c1-4-5-6-7-11(2)17-21(19,20)15-9-13(10-18)8-14(16)12(15)3/h8-9,11,17-18H,4-7,10H2,1-3H3
InChIKeyKIKIIXUUVQVUDZ-UHFFFAOYSA-N
XLogP3.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 53.50
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-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81480074
3-amino-N-heptan-2-yl-2,5-dimethylbenzenesulfonamide
CID 79889741
3-amino-5-bromo-N-hexan-2-yl-2-methylbenzenesulfonamide
CID 114379495
4-chloro-2,5-dimethyl-N-octan-2-ylbenzenesulfonamide
CID 19684239
3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102701305
3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81488713
3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81488124
2-hydroxy-N-octan-2-ylbenzenesulfonamide
CID 81241205
3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81488308
2-bromo-5-(hydroxymethyl)-N-octan-4-ylbenzenesulfonamide
CID 106022484
2-amino-5-bromo-N-heptan-2-ylpyridine-3-sulfonamide
CID 62153864
5-bromo-4-methyl-N-octan-2-ylthiophene-2-sulfonamide
CID 79995355

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide (CID 81480451) is 3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide is CCCCCC(C)NS(=O)(=O)c1cc(CO)cc(Br)c1C.
What is the InChIKey of 3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide?
The InChIKey is KIKIIXUUVQVUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO3S/c1-4-5-6-7-11(2)17-21(19,20)15-9-13(10-18)8-14(16)12(15)3/h8-9,11,17-18H,4-7,10H2,1-3H3.
What are the key properties of 3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide?
3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide has a molecular weight of 378.33 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 81480451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).