3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropane-1-sulfonamide

C14H30ClNO3S — CID 79586279

IUPAC3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropane-1-sulfonamide
SMILESCCCCCCCN(CCCO)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C14H30ClNO3S/c1-3-4-5-6-7-9-16(10-8-11-17)20(18,19)13-14(2)12-15/h14,17H,3-13H2,1-2H3
InChIKeyXBKGBGSGBDICNS-UHFFFAOYSA-N
MW327.92 g/mol
LogP2.85
Rot. Bonds13

About 3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropane-1-sulfonamide

3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropane-1-sulfonamide (PubChem CID 79586279) has the molecular formula C14H30ClNO3S and a molecular weight of 327.92 g/mol. Its IUPAC name is 3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropane-1-sulfonamide
PubChem CID79586279
Molecular FormulaC14H30ClNO3S
Molecular Weight327.92 g/mol
Exact Mass327.16
IUPAC Name3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropane-1-sulfonamide
SMILESCCCCCCCN(CCCO)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C14H30ClNO3S/c1-3-4-5-6-7-9-16(10-8-11-17)20(18,19)13-14(2)12-15/h14,17H,3-13H2,1-2H3
InChIKeyXBKGBGSGBDICNS-UHFFFAOYSA-N
XLogP2.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.92
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropane-1-sulfonamide (CID 79586279) is 3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropane-1-sulfonamide is CCCCCCCN(CCCO)S(=O)(=O)CC(C)CCl.
What is the InChIKey of 3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropane-1-sulfonamide?
The InChIKey is XBKGBGSGBDICNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30ClNO3S/c1-3-4-5-6-7-9-16(10-8-11-17)20(18,19)13-14(2)12-15/h14,17H,3-13H2,1-2H3.
What are the key properties of 3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropane-1-sulfonamide?
3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropane-1-sulfonamide has a molecular weight of 327.92 g/mol, XLogP of 2.85, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-heptyl-N-(3-hydroxypropyl)-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 79586279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).