2-chloro-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]ethanimidamide

C18H28ClN3O3S — CID 169368471

IUPAC2-chloro-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]ethanimidamide
SMILESCC(O)CN(C1CCC(C)CC1)S(=O)(=O)c1ccccc1/N=C(/N)CCl
InChIInChI=1S/C18H28ClN3O3S/c1-13-7-9-15(10-8-13)22(12-14(2)23)26(24,25)17-6-4-3-5-16(17)21-18(20)11-19/h3-6,13-15,23H,7-12H2,1-2H3,(H2,20,21)
InChIKeyKNUIGJKEGCLVIQ-UHFFFAOYSA-N
MW401.96 g/mol
LogP2.86
Rot. Bonds7

About 2-chloro-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]ethanimidamide

2-chloro-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]ethanimidamide (PubChem CID 169368471) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is 2-chloro-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]ethanimidamide
PubChem CID169368471
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC Name2-chloro-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]ethanimidamide
SMILESCC(O)CN(C1CCC(C)CC1)S(=O)(=O)c1ccccc1/N=C(/N)CCl
InChIInChI=1S/C18H28ClN3O3S/c1-13-7-9-15(10-8-13)22(12-14(2)23)26(24,25)17-6-4-3-5-16(17)21-18(20)11-19/h3-6,13-15,23H,7-12H2,1-2H3,(H2,20,21)
InChIKeyKNUIGJKEGCLVIQ-UHFFFAOYSA-N
XLogP2.86
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(2S)-2-hydroxypropyl]-N-(4-methylcyclohexyl)benzenesulfonamide
CID 124928373
2-amino-N-[(2R)-2-hydroxypropyl]-N-(4-methylcyclohexyl)benzenesulfonamide
CID 124928374
1-(Diaminomethylidene)-2-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]guanidine
CID 168604765
2-[(3-chloro-2-hydroxypropyl)amino]-N-(2-hydroxypropyl)-N-(4-methylcyclohexyl)benzenesulfonamide
CID 168639691
2-azido-N-(2-hydroxypropyl)-N-(4-methylcyclohexyl)benzenesulfonamide
CID 169326125
N-(2-hydroxypropyl)-2-isocyanato-N-(4-methylcyclohexyl)benzenesulfonamide
CID 169354866
methyl N-cyano-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]carbamimidothioate
CID 169363553
2-chloro-N'-[2-[2-hydroxyethyl(phenyl)sulfamoyl]phenyl]ethanimidamide
CID 169368473
2-amino-N-(2-hydroxypropyl)-N-(4-methylcyclohexyl)benzenesulfonamide
CID 171316053
2-amino-N-(2-hydroxypropyl)-N-(4-methylcyclohexyl)benzenesulfonamide;hydrochloride
CID 171316054

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]ethanimidamide (CID 169368471) is 2-chloro-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]ethanimidamide is CC(O)CN(C1CCC(C)CC1)S(=O)(=O)c1ccccc1/N=C(/N)CCl.
What is the InChIKey of 2-chloro-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]ethanimidamide?
The InChIKey is KNUIGJKEGCLVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O3S/c1-13-7-9-15(10-8-13)22(12-14(2)23)26(24,25)17-6-4-3-5-16(17)21-18(20)11-19/h3-6,13-15,23H,7-12H2,1-2H3,(H2,20,21).
What are the key properties of 2-chloro-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]ethanimidamide?
2-chloro-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]ethanimidamide has a molecular weight of 401.96 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2-[2-hydroxypropyl-(4-methylcyclohexyl)sulfamoyl]phenyl]ethanimidamide is sourced from PubChem (CID 169368471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).