N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C15H18ClN5O5S — CID 4130155

IUPACN-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H18ClN5O5S/c1-9-15(21(23)24)10(2)20(18-9)8-14(22)17-13-7-11(5-6-12(13)16)27(25,26)19(3)4/h5-7H,8H2,1-4H3,(H,17,22)
InChIKeyYUBWYLKDYMKSSA-UHFFFAOYSA-N
MW415.86 g/mol
LogP1.95
Rot. Bonds6

About N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 4130155) has the molecular formula C15H18ClN5O5S and a molecular weight of 415.86 g/mol. Its IUPAC name is N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID4130155
Molecular FormulaC15H18ClN5O5S
Molecular Weight415.86 g/mol
Exact Mass415.07
IUPAC NameN-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H18ClN5O5S/c1-9-15(21(23)24)10(2)20(18-9)8-14(22)17-13-7-11(5-6-12(13)16)27(25,26)19(3)4/h5-7H,8H2,1-4H3,(H,17,22)
InChIKeyYUBWYLKDYMKSSA-UHFFFAOYSA-N
XLogP1.95
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 51.95
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

N-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277807
N-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 29457248
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869476
2-chloro-5-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N-methylbenzamide
CID 55991246
N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805815
methyl 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 34000551
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 4072184
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 16958453
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 19580192
N-(3-chloro-4-methoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805380
4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 4826248
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 4804966

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 4130155) is N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is YUBWYLKDYMKSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O5S/c1-9-15(21(23)24)10(2)20(18-9)8-14(22)17-13-7-11(5-6-12(13)16)27(25,26)19(3)4/h5-7H,8H2,1-4H3,(H,17,22).
What are the key properties of N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 415.86 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 4130155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).