N'-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]-N-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)carbamimidate

C21H26N5O4S- — CID 170689304

IUPACN'-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]-N-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)carbamimidate
SMILESCn1cc(N(C[C@H]2CCCCO2)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CC4)CC3)cn1
InChIInChI=1S/C21H27N5O4S/c1-25-12-16(11-22-25)26(13-17-4-2-3-9-30-17)31(28,29)24-21(27)23-20-18-7-5-14(18)10-15-6-8-19(15)20/h10-12,17H,2-9,13H2,1H3,(H2,23,24,27)/p-1/t17-/m1/s1
InChIKeyMYWFINOPHWCNQZ-QGZVFWFLSA-M
MW444.54 g/mol
LogP1.07
Rot. Bonds6

About N'-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]-N-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)carbamimidate

N'-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]-N-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)carbamimidate (PubChem CID 170689304) has the molecular formula C21H26N5O4S- and a molecular weight of 444.54 g/mol. Its IUPAC name is N'-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]-N-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)carbamimidate.

Molecular Properties

Compound NameN'-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]-N-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)carbamimidate
PubChem CID170689304
Molecular FormulaC21H26N5O4S-
Molecular Weight444.54 g/mol
Exact Mass444.17
IUPAC NameN'-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]-N-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)carbamimidate
SMILESCn1cc(N(C[C@H]2CCCCO2)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CC4)CC3)cn1
InChIInChI=1S/C21H27N5O4S/c1-25-12-16(11-22-25)26(13-17-4-2-3-9-30-17)31(28,29)24-21(27)23-20-18-7-5-14(18)10-15-6-8-19(15)20/h10-12,17H,2-9,13H2,1H3,(H2,23,24,27)/p-1/t17-/m1/s1
InChIKeyMYWFINOPHWCNQZ-QGZVFWFLSA-M
XLogP1.07
TPSA111.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]urea
CID 170689309
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-4-yl)methyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]carbamimidate
CID 155760609
N'-[(1-ethylpiperidin-4-yl)-(1-methylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate
CID 155760700
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-(oxolan-3-ylmethyl)sulfamoyl]urea
CID 170689278
N'-[2-(dimethylamino)ethyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate
CID 164823146
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(2-methoxyethyl)pyrazol-4-yl]-(oxan-4-yl)sulfamoyl]carbamimidate
CID 155760615
tert-butyl N-[(1-methylpyrazol-4-yl)-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]carbamate
CID 162749581
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155225377
2-[3,5-di(propan-2-yl)phenyl]-N-[(1-methylpyrazol-4-yl)-(oxolan-2-ylmethyl)sulfamoyl]acetamide
CID 164929724
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[[1-(methoxymethyl)pyrazol-4-yl]-(1-methylpiperidin-4-yl)sulfamoyl]carbamimidate
CID 155760764
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]-1-oxidourea
CID 163583527
pentasodium;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(3-methyl-1,2-oxazol-5-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpiperidin-4-yl)-(1-methylpyrazol-3-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methylpyrazol-4-yl)-(oxetan-3-ylmethyl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[(1-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)sulfamoyl]carbamimidate;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N'-[oxan-4-yl(pyridin-3-yl)sulfamoyl]carbamimidate
CID 167623236

Frequently Asked Questions

What is the IUPAC name of N'-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]-N-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)carbamimidate?
The IUPAC name of N'-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]-N-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)carbamimidate (CID 170689304) is N'-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]-N-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)carbamimidate.
What is the SMILES notation for N'-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]-N-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)carbamimidate?
The canonical SMILES for N'-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]-N-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)carbamimidate is Cn1cc(N(C[C@H]2CCCCO2)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CC4)CC3)cn1.
What is the InChIKey of N'-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]-N-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)carbamimidate?
The InChIKey is MYWFINOPHWCNQZ-QGZVFWFLSA-M. The full InChI is InChI=1S/C21H27N5O4S/c1-25-12-16(11-22-25)26(13-17-4-2-3-9-30-17)31(28,29)24-21(27)23-20-18-7-5-14(18)10-15-6-8-19(15)20/h10-12,17H,2-9,13H2,1H3,(H2,23,24,27)/p-1/t17-/m1/s1.
What are the key properties of N'-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]-N-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)carbamimidate?
N'-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]-N-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)carbamimidate has a molecular weight of 444.54 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]-N-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)carbamimidate is sourced from PubChem (CID 170689304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).