3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(cyanomethyl)-N,1-dimethylpyrazole-5-carboxamide

C21H27ClN6O4S — CID 137499522

IUPAC3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(cyanomethyl)-N,1-dimethylpyrazole-5-carboxamide
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(=O)N(C)CC#N)n(C)n1
InChIInChI=1S/C21H27ClN6O4S/c1-12(2)15-9-14(22)10-16(13(3)4)19(15)24-21(30)26-33(31,32)18-11-17(28(6)25-18)20(29)27(5)8-7-23/h9-13H,8H2,1-6H3,(H2,24,26,30)
InChIKeyAMHILLMXNXKQEH-UHFFFAOYSA-N
MW495.01 g/mol
LogP3.43
Rot. Bonds7

About 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(cyanomethyl)-N,1-dimethylpyrazole-5-carboxamide

3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(cyanomethyl)-N,1-dimethylpyrazole-5-carboxamide (PubChem CID 137499522) has the molecular formula C21H27ClN6O4S and a molecular weight of 495.01 g/mol. Its IUPAC name is 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(cyanomethyl)-N,1-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(cyanomethyl)-N,1-dimethylpyrazole-5-carboxamide
PubChem CID137499522
Molecular FormulaC21H27ClN6O4S
Molecular Weight495.01 g/mol
Exact Mass494.15
IUPAC Name3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(cyanomethyl)-N,1-dimethylpyrazole-5-carboxamide
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(=O)N(C)CC#N)n(C)n1
InChIInChI=1S/C21H27ClN6O4S/c1-12(2)15-9-14(22)10-16(13(3)4)19(15)24-21(30)26-33(31,32)18-11-17(28(6)25-18)20(29)27(5)8-7-23/h9-13H,8H2,1-6H3,(H2,24,26,30)
InChIKeyAMHILLMXNXKQEH-UHFFFAOYSA-N
XLogP3.43
TPSA137.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.01
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(cyanomethyl)-N,1-dimethylpyrazole-5-carboxamide?
The IUPAC name of 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(cyanomethyl)-N,1-dimethylpyrazole-5-carboxamide (CID 137499522) is 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(cyanomethyl)-N,1-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(cyanomethyl)-N,1-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(cyanomethyl)-N,1-dimethylpyrazole-5-carboxamide is CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(=O)N(C)CC#N)n(C)n1.
What is the InChIKey of 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(cyanomethyl)-N,1-dimethylpyrazole-5-carboxamide?
The InChIKey is AMHILLMXNXKQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O4S/c1-12(2)15-9-14(22)10-16(13(3)4)19(15)24-21(30)26-33(31,32)18-11-17(28(6)25-18)20(29)27(5)8-7-23/h9-13H,8H2,1-6H3,(H2,24,26,30).
What are the key properties of 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(cyanomethyl)-N,1-dimethylpyrazole-5-carboxamide?
3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(cyanomethyl)-N,1-dimethylpyrazole-5-carboxamide has a molecular weight of 495.01 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(cyanomethyl)-N,1-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 137499522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).