4-N-cyclohexyl-1-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide

C18H23N3O4S2 — CID 3769450

IUPAC4-N-cyclohexyl-1-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NCc1cccnc1)c1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIInChI=1S/C18H23N3O4S2/c22-26(23,20-14-15-5-4-12-19-13-15)17-8-10-18(11-9-17)27(24,25)21-16-6-2-1-3-7-16/h4-5,8-13,16,20-21H,1-3,6-7,14H2
InChIKeyZAUPHGAHDOPGLW-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.17
Rot. Bonds7

About 4-N-cyclohexyl-1-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide

4-N-cyclohexyl-1-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 3769450) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-N-cyclohexyl-1-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-cyclohexyl-1-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide
PubChem CID3769450
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Name4-N-cyclohexyl-1-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide
SMILESO=S(=O)(NCc1cccnc1)c1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIInChI=1S/C18H23N3O4S2/c22-26(23,20-14-15-5-4-12-19-13-15)17-8-10-18(11-9-17)27(24,25)21-16-6-2-1-3-7-16/h4-5,8-13,16,20-21H,1-3,6-7,14H2
InChIKeyZAUPHGAHDOPGLW-UHFFFAOYSA-N
XLogP2.17
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-4-(pyridin-3-ylmethylsulfamoyl)benzamide
CID 1428458
3-[4-(cyclopentylsulfamoyl)phenyl]-N-(pyridin-3-ylmethyl)propanamide
CID 110355634
3-(cycloheptylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide
CID 109064880
1-N,4-N-dicyclopropyl-4-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide
CID 55564950
4-(2-bromoethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 23112086
4-N-cyclohexyl-1-N-(2-phenylethyl)benzene-1,4-disulfonamide
CID 1429121
4-(2-chloroethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 28719352
4-(cyclobutylsulfamoyl)-N-(2-pyridin-3-ylethyl)benzamide
CID 70717840
1-[4-(piperidin-3-ylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140925924
1-[4-[[3-(2-hydroxyethyl)cyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140926083
1-[4-[[(1S,3S)-3-hydroxycyclohexyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 71654930
1-[4-[(4-cyclohexylcyclohexyl)methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618929

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-1-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-cyclohexyl-1-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide (CID 3769450) is 4-N-cyclohexyl-1-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-cyclohexyl-1-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-cyclohexyl-1-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide is O=S(=O)(NCc1cccnc1)c1ccc(S(=O)(=O)NC2CCCCC2)cc1.
What is the InChIKey of 4-N-cyclohexyl-1-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is ZAUPHGAHDOPGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c22-26(23,20-14-15-5-4-12-19-13-15)17-8-10-18(11-9-17)27(24,25)21-16-6-2-1-3-7-16/h4-5,8-13,16,20-21H,1-3,6-7,14H2.
What are the key properties of 4-N-cyclohexyl-1-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide?
4-N-cyclohexyl-1-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 409.53 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-1-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 3769450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).