2,4-dichloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(dimethylsulfamoyl)benzamide

C16H19Cl2N5O5S — CID 4867039

IUPAC2,4-dichloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(dimethylsulfamoyl)benzamide
SMILESCc1nn(CCNC(=O)c2cc(S(=O)(=O)N(C)C)c(Cl)cc2Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H19Cl2N5O5S/c1-9-15(23(25)26)10(2)22(20-9)6-5-19-16(24)11-7-14(13(18)8-12(11)17)29(27,28)21(3)4/h7-8H,5-6H2,1-4H3,(H,19,24)
InChIKeyRCBLUTFRNNCOOM-UHFFFAOYSA-N
MW464.33 g/mol
LogP2.40
Rot. Bonds7

About 2,4-dichloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(dimethylsulfamoyl)benzamide

2,4-dichloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(dimethylsulfamoyl)benzamide (PubChem CID 4867039) has the molecular formula C16H19Cl2N5O5S and a molecular weight of 464.33 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(dimethylsulfamoyl)benzamide
PubChem CID4867039
Molecular FormulaC16H19Cl2N5O5S
Molecular Weight464.33 g/mol
Exact Mass463.05
IUPAC Name2,4-dichloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(dimethylsulfamoyl)benzamide
SMILESCc1nn(CCNC(=O)c2cc(S(=O)(=O)N(C)C)c(Cl)cc2Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H19Cl2N5O5S/c1-9-15(23(25)26)10(2)22(20-9)6-5-19-16(24)11-7-14(13(18)8-12(11)17)29(27,28)21(3)4/h7-8H,5-6H2,1-4H3,(H,19,24)
InChIKeyRCBLUTFRNNCOOM-UHFFFAOYSA-N
XLogP2.40
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 4862890
2-bromo-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281951
N-butyl-2,4-dichloro-5-(dimethylsulfamoyl)benzamide
CID 4917995
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4130155
5-(2,4-dichlorophenyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 19282655
1-(difluoromethyl)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19282073
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19282026
1-(4-chlorophenyl)-3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]urea
CID 19283618
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19282025
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 19282633
2,4-dichloro-5-(dimethylsulfamoyl)-N-(pyridin-4-ylmethyl)benzamide
CID 1259983
1-[(3-chlorophenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19282657

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(dimethylsulfamoyl)benzamide?
The IUPAC name of 2,4-dichloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(dimethylsulfamoyl)benzamide (CID 4867039) is 2,4-dichloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(dimethylsulfamoyl)benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(dimethylsulfamoyl)benzamide is Cc1nn(CCNC(=O)c2cc(S(=O)(=O)N(C)C)c(Cl)cc2Cl)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2,4-dichloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(dimethylsulfamoyl)benzamide?
The InChIKey is RCBLUTFRNNCOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N5O5S/c1-9-15(23(25)26)10(2)22(20-9)6-5-19-16(24)11-7-14(13(18)8-12(11)17)29(27,28)21(3)4/h7-8H,5-6H2,1-4H3,(H,19,24).
What are the key properties of 2,4-dichloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(dimethylsulfamoyl)benzamide?
2,4-dichloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(dimethylsulfamoyl)benzamide has a molecular weight of 464.33 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 4867039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).