4-(chloromethyl)-N-[2-[4-(2-piperidin-1-ylethyl)cyclohexyl]ethyl]benzenesulfonamide

C22H35ClN2O2S — CID 91252184

IUPAC4-(chloromethyl)-N-[2-[4-(2-piperidin-1-ylethyl)cyclohexyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCC1CCC(CCN2CCCCC2)CC1)c1ccc(CCl)cc1
InChIInChI=1S/C22H35ClN2O2S/c23-18-21-8-10-22(11-9-21)28(26,27)24-14-12-19-4-6-20(7-5-19)13-17-25-15-2-1-3-16-25/h8-11,19-20,24H,1-7,12-18H2
InChIKeySIJHTKABOODYSB-UHFFFAOYSA-N
MW427.05 g/mol
LogP4.78
Rot. Bonds9

About 4-(chloromethyl)-N-[2-[4-(2-piperidin-1-ylethyl)cyclohexyl]ethyl]benzenesulfonamide

4-(chloromethyl)-N-[2-[4-(2-piperidin-1-ylethyl)cyclohexyl]ethyl]benzenesulfonamide (PubChem CID 91252184) has the molecular formula C22H35ClN2O2S and a molecular weight of 427.05 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[2-[4-(2-piperidin-1-ylethyl)cyclohexyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-[2-[4-(2-piperidin-1-ylethyl)cyclohexyl]ethyl]benzenesulfonamide
PubChem CID91252184
Molecular FormulaC22H35ClN2O2S
Molecular Weight427.05 g/mol
Exact Mass426.21
IUPAC Name4-(chloromethyl)-N-[2-[4-(2-piperidin-1-ylethyl)cyclohexyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCC1CCC(CCN2CCCCC2)CC1)c1ccc(CCl)cc1
InChIInChI=1S/C22H35ClN2O2S/c23-18-21-8-10-22(11-9-21)28(26,27)24-14-12-19-4-6-20(7-5-19)13-17-25-15-2-1-3-16-25/h8-11,19-20,24H,1-7,12-18H2
InChIKeySIJHTKABOODYSB-UHFFFAOYSA-N
XLogP4.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.05
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-4-(bromomethyl)benzenesulfonamide
CID 65481222
N-(2-cyclohexylethyl)-4-(methylaminomethyl)benzenesulfonamide
CID 60915978
4-(aminomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 62989950
4-(bromomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 65480605
4-(2-cyclopentylethylsulfamoyl)benzenesulfonyl fluoride
CID 114958186
N-[2-[1-(2-aminoethyl)piperidin-4-yl]ethyl]-4-methoxybenzenesulfonamide
CID 91470712
4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 4988896
4-(ethylamino)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 62641660
N-benzyl-4-(piperidin-1-ylmethyl)benzenesulfonamide
CID 71050440
3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid
CID 45425049
N-(3-piperidin-1-ylpropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 8824051
methyl 2-[4-(2-cyclobutylethylsulfamoyl)phenyl]acetate
CID 115690444

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[2-[4-(2-piperidin-1-ylethyl)cyclohexyl]ethyl]benzenesulfonamide?
The IUPAC name of 4-(chloromethyl)-N-[2-[4-(2-piperidin-1-ylethyl)cyclohexyl]ethyl]benzenesulfonamide (CID 91252184) is 4-(chloromethyl)-N-[2-[4-(2-piperidin-1-ylethyl)cyclohexyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(chloromethyl)-N-[2-[4-(2-piperidin-1-ylethyl)cyclohexyl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-(chloromethyl)-N-[2-[4-(2-piperidin-1-ylethyl)cyclohexyl]ethyl]benzenesulfonamide is O=S(=O)(NCCC1CCC(CCN2CCCCC2)CC1)c1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)-N-[2-[4-(2-piperidin-1-ylethyl)cyclohexyl]ethyl]benzenesulfonamide?
The InChIKey is SIJHTKABOODYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN2O2S/c23-18-21-8-10-22(11-9-21)28(26,27)24-14-12-19-4-6-20(7-5-19)13-17-25-15-2-1-3-16-25/h8-11,19-20,24H,1-7,12-18H2.
What are the key properties of 4-(chloromethyl)-N-[2-[4-(2-piperidin-1-ylethyl)cyclohexyl]ethyl]benzenesulfonamide?
4-(chloromethyl)-N-[2-[4-(2-piperidin-1-ylethyl)cyclohexyl]ethyl]benzenesulfonamide has a molecular weight of 427.05 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[2-[4-(2-piperidin-1-ylethyl)cyclohexyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 91252184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).