N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate

C19H25ClN5O4S- — CID 155760688

IUPACN-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate
SMILESCC(C)c1cc(Cl)cc(N/C([O-])=N/S(=O)(=O)N(c2cnn(C)c2)C2CCOCC2)c1
InChIInChI=1S/C19H26ClN5O4S/c1-13(2)14-8-15(20)10-16(9-14)22-19(26)23-30(27,28)25(17-4-6-29-7-5-17)18-11-21-24(3)12-18/h8-13,17H,4-7H2,1-3H3,(H2,22,23,26)/p-1
InChIKeyAHCSZQROROOHDS-UHFFFAOYSA-M
MW454.96 g/mol
LogP2.26
Rot. Bonds6

About N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate

N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate (PubChem CID 155760688) has the molecular formula C19H25ClN5O4S- and a molecular weight of 454.96 g/mol. Its IUPAC name is N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate.

Molecular Properties

Compound NameN-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate
PubChem CID155760688
Molecular FormulaC19H25ClN5O4S-
Molecular Weight454.96 g/mol
Exact Mass454.13
IUPAC NameN-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate
SMILESCC(C)c1cc(Cl)cc(N/C([O-])=N/S(=O)(=O)N(c2cnn(C)c2)C2CCOCC2)c1
InChIInChI=1S/C19H26ClN5O4S/c1-13(2)14-8-15(20)10-16(9-14)22-19(26)23-30(27,28)25(17-4-6-29-7-5-17)18-11-21-24(3)12-18/h8-13,17H,4-7H2,1-3H3,(H2,22,23,26)/p-1
InChIKeyAHCSZQROROOHDS-UHFFFAOYSA-M
XLogP2.26
TPSA111.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?
The IUPAC name of N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate (CID 155760688) is N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate.
What is the SMILES notation for N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?
The canonical SMILES for N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate is CC(C)c1cc(Cl)cc(N/C([O-])=N/S(=O)(=O)N(c2cnn(C)c2)C2CCOCC2)c1.
What is the InChIKey of N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?
The InChIKey is AHCSZQROROOHDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H26ClN5O4S/c1-13(2)14-8-15(20)10-16(9-14)22-19(26)23-30(27,28)25(17-4-6-29-7-5-17)18-11-21-24(3)12-18/h8-13,17H,4-7H2,1-3H3,(H2,22,23,26)/p-1.
What are the key properties of N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate?
N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate has a molecular weight of 454.96 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-propan-2-ylphenyl)-N'-[(1-methylpyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamimidate is sourced from PubChem (CID 155760688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).