3-(cyclohexylmethyl)-6-(4-pyrrolidin-3-ylphenyl)-2-sulfamoylbenzenecarboximidamide;methanamine

C25H37N5O2S — CID 144893211

IUPAC3-(cyclohexylmethyl)-6-(4-pyrrolidin-3-ylphenyl)-2-sulfamoylbenzenecarboximidamide;methanamine
SMILESCN.[H]/N=C(\N)c1c(-c2ccc(C3CCNC3)cc2)ccc(CC2CCCCC2)c1S(N)(=O)=O
InChIInChI=1S/C24H32N4O2S.CH5N/c25-24(26)22-21(18-8-6-17(7-9-18)20-12-13-28-15-20)11-10-19(23(22)31(27,29)30)14-16-4-2-1-3-5-16;1-2/h6-11,16,20,28H,1-5,12-15H2,(H3,25,26)(H2,27,29,30);2H2,1H3
InChIKeyKHYSZWZZIDPLHS-UHFFFAOYSA-N
MW471.67 g/mol
LogP3.06
Rot. Bonds6

About 3-(cyclohexylmethyl)-6-(4-pyrrolidin-3-ylphenyl)-2-sulfamoylbenzenecarboximidamide;methanamine

3-(cyclohexylmethyl)-6-(4-pyrrolidin-3-ylphenyl)-2-sulfamoylbenzenecarboximidamide;methanamine (PubChem CID 144893211) has the molecular formula C25H37N5O2S and a molecular weight of 471.67 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-6-(4-pyrrolidin-3-ylphenyl)-2-sulfamoylbenzenecarboximidamide;methanamine.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-6-(4-pyrrolidin-3-ylphenyl)-2-sulfamoylbenzenecarboximidamide;methanamine
PubChem CID144893211
Molecular FormulaC25H37N5O2S
Molecular Weight471.67 g/mol
Exact Mass471.27
IUPAC Name3-(cyclohexylmethyl)-6-(4-pyrrolidin-3-ylphenyl)-2-sulfamoylbenzenecarboximidamide;methanamine
SMILESCN.[H]/N=C(\N)c1c(-c2ccc(C3CCNC3)cc2)ccc(CC2CCCCC2)c1S(N)(=O)=O
InChIInChI=1S/C24H32N4O2S.CH5N/c25-24(26)22-21(18-8-6-17(7-9-18)20-12-13-28-15-20)11-10-19(23(22)31(27,29)30)14-16-4-2-1-3-5-16;1-2/h6-11,16,20,28H,1-5,12-15H2,(H3,25,26)(H2,27,29,30);2H2,1H3
InChIKeyKHYSZWZZIDPLHS-UHFFFAOYSA-N
XLogP3.06
TPSA148.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(azetidin-3-yl)phenyl]-6-(cyclohexylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 144893629
2-aminosulfanyl-6-[4-(azetidin-3-yl)phenyl]-3-[(1-prop-2-enylpiperidin-4-yl)methyl]benzenecarboximidamide
CID 144893743
3-[4-[1-(2-hydroxyethyl)azetidin-3-yl]phenyl]-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118256966
3-(2-aminoethylsulfinyl)-N'-hydrazinyl-6-(4-piperidin-4-ylphenyl)-2-sulfamoylbenzenecarboximidamide
CID 145214857
3-(6-amino-3-pyridinyl)-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266264
3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266421
4-[(4-pyrrolidin-3-ylphenyl)methyl]piperidine
CID 116988438
6-[2-(4-aminocyclohexyl)ethyl]-3-[4-(azetidin-3-yl)phenyl]-2-(tetrazolidin-5-yl)benzenesulfonamide
CID 134823676
6-[2-[4-(aminomethyl)cyclohexyl]ethyl]-3-[4-(azetidin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 130236069
cyclobutylmethyl-(4-pyrrolidin-3-ylphenyl)sulfamic acid
CID 174962562
6-[(3-fluoropyrrolidin-3-yl)methyl]-3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118265977
6-[(4-aminocyclohexyl)methyl]-3-(6-amino-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266265

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-6-(4-pyrrolidin-3-ylphenyl)-2-sulfamoylbenzenecarboximidamide;methanamine?
The IUPAC name of 3-(cyclohexylmethyl)-6-(4-pyrrolidin-3-ylphenyl)-2-sulfamoylbenzenecarboximidamide;methanamine (CID 144893211) is 3-(cyclohexylmethyl)-6-(4-pyrrolidin-3-ylphenyl)-2-sulfamoylbenzenecarboximidamide;methanamine.
What is the SMILES notation for 3-(cyclohexylmethyl)-6-(4-pyrrolidin-3-ylphenyl)-2-sulfamoylbenzenecarboximidamide;methanamine?
The canonical SMILES for 3-(cyclohexylmethyl)-6-(4-pyrrolidin-3-ylphenyl)-2-sulfamoylbenzenecarboximidamide;methanamine is CN.[H]/N=C(\N)c1c(-c2ccc(C3CCNC3)cc2)ccc(CC2CCCCC2)c1S(N)(=O)=O.
What is the InChIKey of 3-(cyclohexylmethyl)-6-(4-pyrrolidin-3-ylphenyl)-2-sulfamoylbenzenecarboximidamide;methanamine?
The InChIKey is KHYSZWZZIDPLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S.CH5N/c25-24(26)22-21(18-8-6-17(7-9-18)20-12-13-28-15-20)11-10-19(23(22)31(27,29)30)14-16-4-2-1-3-5-16;1-2/h6-11,16,20,28H,1-5,12-15H2,(H3,25,26)(H2,27,29,30);2H2,1H3.
What are the key properties of 3-(cyclohexylmethyl)-6-(4-pyrrolidin-3-ylphenyl)-2-sulfamoylbenzenecarboximidamide;methanamine?
3-(cyclohexylmethyl)-6-(4-pyrrolidin-3-ylphenyl)-2-sulfamoylbenzenecarboximidamide;methanamine has a molecular weight of 471.67 g/mol, XLogP of 3.06, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-6-(4-pyrrolidin-3-ylphenyl)-2-sulfamoylbenzenecarboximidamide;methanamine is sourced from PubChem (CID 144893211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).