N-(2-hydroxypropyl)-2-isocyanato-N-(4-methylcyclohexyl)benzenesulfonamide

C17H24N2O4S — CID 169354866

IUPACN-(2-hydroxypropyl)-2-isocyanato-N-(4-methylcyclohexyl)benzenesulfonamide
SMILESCC(O)CN(C1CCC(C)CC1)S(=O)(=O)c1ccccc1N=C=O
InChIInChI=1S/C17H24N2O4S/c1-13-7-9-15(10-8-13)19(11-14(2)21)24(22,23)17-6-4-3-5-16(17)18-12-20/h3-6,13-15,21H,7-11H2,1-2H3
InChIKeyDDUVYJKSXDJKSX-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.60
Rot. Bonds6

About N-(2-hydroxypropyl)-2-isocyanato-N-(4-methylcyclohexyl)benzenesulfonamide

N-(2-hydroxypropyl)-2-isocyanato-N-(4-methylcyclohexyl)benzenesulfonamide (PubChem CID 169354866) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-(2-hydroxypropyl)-2-isocyanato-N-(4-methylcyclohexyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxypropyl)-2-isocyanato-N-(4-methylcyclohexyl)benzenesulfonamide
PubChem CID169354866
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC NameN-(2-hydroxypropyl)-2-isocyanato-N-(4-methylcyclohexyl)benzenesulfonamide
SMILESCC(O)CN(C1CCC(C)CC1)S(=O)(=O)c1ccccc1N=C=O
InChIInChI=1S/C17H24N2O4S/c1-13-7-9-15(10-8-13)19(11-14(2)21)24(22,23)17-6-4-3-5-16(17)18-12-20/h3-6,13-15,21H,7-11H2,1-2H3
InChIKeyDDUVYJKSXDJKSX-UHFFFAOYSA-N
XLogP2.60
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropyl)-2-isocyanato-N-(4-methylcyclohexyl)benzenesulfonamide?
The IUPAC name of N-(2-hydroxypropyl)-2-isocyanato-N-(4-methylcyclohexyl)benzenesulfonamide (CID 169354866) is N-(2-hydroxypropyl)-2-isocyanato-N-(4-methylcyclohexyl)benzenesulfonamide.
What is the SMILES notation for N-(2-hydroxypropyl)-2-isocyanato-N-(4-methylcyclohexyl)benzenesulfonamide?
The canonical SMILES for N-(2-hydroxypropyl)-2-isocyanato-N-(4-methylcyclohexyl)benzenesulfonamide is CC(O)CN(C1CCC(C)CC1)S(=O)(=O)c1ccccc1N=C=O.
What is the InChIKey of N-(2-hydroxypropyl)-2-isocyanato-N-(4-methylcyclohexyl)benzenesulfonamide?
The InChIKey is DDUVYJKSXDJKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-13-7-9-15(10-8-13)19(11-14(2)21)24(22,23)17-6-4-3-5-16(17)18-12-20/h3-6,13-15,21H,7-11H2,1-2H3.
What are the key properties of N-(2-hydroxypropyl)-2-isocyanato-N-(4-methylcyclohexyl)benzenesulfonamide?
N-(2-hydroxypropyl)-2-isocyanato-N-(4-methylcyclohexyl)benzenesulfonamide has a molecular weight of 352.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypropyl)-2-isocyanato-N-(4-methylcyclohexyl)benzenesulfonamide is sourced from PubChem (CID 169354866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).