N-(6-amino-1-hydroxyhexan-2-yl)-4-cyano-N-(2-methylpropyl)benzenesulfonamide

C17H27N3O3S — CID 18009004

IUPACN-(6-amino-1-hydroxyhexan-2-yl)-4-cyano-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C(CO)CCCCN)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C17H27N3O3S/c1-14(2)12-20(16(13-21)5-3-4-10-18)24(22,23)17-8-6-15(11-19)7-9-17/h6-9,14,16,21H,3-5,10,12-13,18H2,1-2H3
InChIKeyKTUPVANQCNIXGG-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.69
Rot. Bonds10

About N-(6-amino-1-hydroxyhexan-2-yl)-4-cyano-N-(2-methylpropyl)benzenesulfonamide

N-(6-amino-1-hydroxyhexan-2-yl)-4-cyano-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 18009004) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is N-(6-amino-1-hydroxyhexan-2-yl)-4-cyano-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(6-amino-1-hydroxyhexan-2-yl)-4-cyano-N-(2-methylpropyl)benzenesulfonamide
PubChem CID18009004
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC NameN-(6-amino-1-hydroxyhexan-2-yl)-4-cyano-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C(CO)CCCCN)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C17H27N3O3S/c1-14(2)12-20(16(13-21)5-3-4-10-18)24(22,23)17-8-6-15(11-19)7-9-17/h6-9,14,16,21H,3-5,10,12-13,18H2,1-2H3
InChIKeyKTUPVANQCNIXGG-UHFFFAOYSA-N
XLogP1.69
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-hydroxyhexan-2-yl)-4-cyano-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-(6-amino-1-hydroxyhexan-2-yl)-4-cyano-N-(2-methylpropyl)benzenesulfonamide (CID 18009004) is N-(6-amino-1-hydroxyhexan-2-yl)-4-cyano-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-(6-amino-1-hydroxyhexan-2-yl)-4-cyano-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-(6-amino-1-hydroxyhexan-2-yl)-4-cyano-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(C(CO)CCCCN)S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-(6-amino-1-hydroxyhexan-2-yl)-4-cyano-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is KTUPVANQCNIXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-14(2)12-20(16(13-21)5-3-4-10-18)24(22,23)17-8-6-15(11-19)7-9-17/h6-9,14,16,21H,3-5,10,12-13,18H2,1-2H3.
What are the key properties of N-(6-amino-1-hydroxyhexan-2-yl)-4-cyano-N-(2-methylpropyl)benzenesulfonamide?
N-(6-amino-1-hydroxyhexan-2-yl)-4-cyano-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 353.49 g/mol, XLogP of 1.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-hydroxyhexan-2-yl)-4-cyano-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 18009004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).