3-[4-(azetidin-3-yl)phenyl]-6-(cyclohexylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

C23H28N6O2S — CID 144893629

IUPAC3-[4-(azetidin-3-yl)phenyl]-6-(cyclohexylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(CC2CCCCC2)ccc(-c2ccc(C3CNC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C23H28N6O2S/c24-32(30,31)22-18(12-15-4-2-1-3-5-15)10-11-20(21(22)23-26-28-29-27-23)17-8-6-16(7-9-17)19-13-25-14-19/h6-11,15,19,25H,1-5,12-14H2,(H2,24,30,31)(H,26,27,28,29)
InChIKeyCCPSMWJZKAVRJK-UHFFFAOYSA-N
MW452.58 g/mol
LogP2.99
Rot. Bonds6

About 3-[4-(azetidin-3-yl)phenyl]-6-(cyclohexylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-[4-(azetidin-3-yl)phenyl]-6-(cyclohexylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 144893629) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 3-[4-(azetidin-3-yl)phenyl]-6-(cyclohexylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(azetidin-3-yl)phenyl]-6-(cyclohexylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID144893629
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC Name3-[4-(azetidin-3-yl)phenyl]-6-(cyclohexylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(CC2CCCCC2)ccc(-c2ccc(C3CNC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C23H28N6O2S/c24-32(30,31)22-18(12-15-4-2-1-3-5-15)10-11-20(21(22)23-26-28-29-27-23)17-8-6-16(7-9-17)19-13-25-14-19/h6-11,15,19,25H,1-5,12-14H2,(H2,24,30,31)(H,26,27,28,29)
InChIKeyCCPSMWJZKAVRJK-UHFFFAOYSA-N
XLogP2.99
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-[4-(aminomethyl)cyclohexyl]ethyl]-3-[4-(azetidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 130236069
3-[4-[1-(2-hydroxyethyl)azetidin-3-yl]phenyl]-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118256966
3-(6-amino-3-pyridinyl)-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266264
6-[(4-aminocyclohexyl)methyl]-3-(6-amino-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266265
3-(6-amino-3-pyridinyl)-6-(2-cyclohexylethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122694450
3-(cyclohexylmethyl)-6-(4-pyrrolidin-3-ylphenyl)-2-sulfamoylbenzenecarboximidamide;methanamine
CID 144893211
6-[(3-fluoropyrrolidin-3-yl)methyl]-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118265977
3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266421
3-[4-[1-(3-aminocyclobutyl)piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266049
bis(3-(6-amino-3-pyridinyl)-6-[(4-ethylcyclohexyl)methyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide);bis(3-(6-amino-3-pyridinyl)-6-[2-(4-methylcyclohexyl)ethyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide);3-(6-amino-3-pyridinyl)-6-[(4-methylcyclohexyl)methyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(6-amino-3-pyridinyl)-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 158048003
6-bromo-3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266420
3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266462

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azetidin-3-yl)phenyl]-6-(cyclohexylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[4-(azetidin-3-yl)phenyl]-6-(cyclohexylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 144893629) is 3-[4-(azetidin-3-yl)phenyl]-6-(cyclohexylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(azetidin-3-yl)phenyl]-6-(cyclohexylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[4-(azetidin-3-yl)phenyl]-6-(cyclohexylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is NS(=O)(=O)c1c(CC2CCCCC2)ccc(-c2ccc(C3CNC3)cc2)c1-c1nn[nH]n1.
What is the InChIKey of 3-[4-(azetidin-3-yl)phenyl]-6-(cyclohexylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is CCPSMWJZKAVRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2S/c24-32(30,31)22-18(12-15-4-2-1-3-5-15)10-11-20(21(22)23-26-28-29-27-23)17-8-6-16(7-9-17)19-13-25-14-19/h6-11,15,19,25H,1-5,12-14H2,(H2,24,30,31)(H,26,27,28,29).
What are the key properties of 3-[4-(azetidin-3-yl)phenyl]-6-(cyclohexylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-[4-(azetidin-3-yl)phenyl]-6-(cyclohexylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 452.58 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azetidin-3-yl)phenyl]-6-(cyclohexylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 144893629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).