4-(hydroxymethyl)-N-(7-methyloctyl)benzenesulfonamide

C16H27NO3S — CID 107818586

IUPAC4-(hydroxymethyl)-N-(7-methyloctyl)benzenesulfonamide
SMILESCC(C)CCCCCCNS(=O)(=O)c1ccc(CO)cc1
InChIInChI=1S/C16H27NO3S/c1-14(2)7-5-3-4-6-12-17-21(19,20)16-10-8-15(13-18)9-11-16/h8-11,14,17-18H,3-7,12-13H2,1-2H3
InChIKeyMHWKGZXZYONHOV-UHFFFAOYSA-N
MW313.46 g/mol
LogP3.06
Rot. Bonds10

About 4-(hydroxymethyl)-N-(7-methyloctyl)benzenesulfonamide

4-(hydroxymethyl)-N-(7-methyloctyl)benzenesulfonamide (PubChem CID 107818586) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 4-(hydroxymethyl)-N-(7-methyloctyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(hydroxymethyl)-N-(7-methyloctyl)benzenesulfonamide
PubChem CID107818586
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name4-(hydroxymethyl)-N-(7-methyloctyl)benzenesulfonamide
SMILESCC(C)CCCCCCNS(=O)(=O)c1ccc(CO)cc1
InChIInChI=1S/C16H27NO3S/c1-14(2)7-5-3-4-6-12-17-21(19,20)16-10-8-15(13-18)9-11-16/h8-11,14,17-18H,3-7,12-13H2,1-2H3
InChIKeyMHWKGZXZYONHOV-UHFFFAOYSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.06
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

2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid
CID 115324996
4-(ethylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide
CID 63003905
4-chloro-N-(4-methylpentyl)benzenesulfonamide
CID 3318500
3-amino-4-methyl-N-(5-methylhexyl)benzenesulfonamide
CID 115324605
5-(hydroxymethyl)-1-methyl-N-(5-methylhexyl)pyrrole-3-sulfonamide
CID 115327459
5-(hydroxymethyl)-N-(7-methyloctyl)thiophene-2-sulfonamide
CID 107818588
3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide
CID 106612008
6-methylheptylsulfamic acid
CID 87283481
N-[3-(methylamino)propyl]-4-(2-methylpropyl)benzenesulfonamide
CID 43605984
4-(ethylamino)-N-(4-methylpentyl)benzenesulfonamide
CID 63002794
N-[3-(methylamino)propyl]-4-(2-methylpropyl)benzenesulfonamide;hydrochloride
CID 119965037
N-[2-(methylamino)ethyl]-4-(3-methylbutyl)benzenesulfonamide;hydrochloride
CID 119973213

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-N-(7-methyloctyl)benzenesulfonamide?
The IUPAC name of 4-(hydroxymethyl)-N-(7-methyloctyl)benzenesulfonamide (CID 107818586) is 4-(hydroxymethyl)-N-(7-methyloctyl)benzenesulfonamide.
What is the SMILES notation for 4-(hydroxymethyl)-N-(7-methyloctyl)benzenesulfonamide?
The canonical SMILES for 4-(hydroxymethyl)-N-(7-methyloctyl)benzenesulfonamide is CC(C)CCCCCCNS(=O)(=O)c1ccc(CO)cc1.
What is the InChIKey of 4-(hydroxymethyl)-N-(7-methyloctyl)benzenesulfonamide?
The InChIKey is MHWKGZXZYONHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-14(2)7-5-3-4-6-12-17-21(19,20)16-10-8-15(13-18)9-11-16/h8-11,14,17-18H,3-7,12-13H2,1-2H3.
What are the key properties of 4-(hydroxymethyl)-N-(7-methyloctyl)benzenesulfonamide?
4-(hydroxymethyl)-N-(7-methyloctyl)benzenesulfonamide has a molecular weight of 313.46 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-N-(7-methyloctyl)benzenesulfonamide is sourced from PubChem (CID 107818586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).