2-chloro-4-[(1,3-dimethylpyrazole-4-carbonyl)amino]benzenesulfonyl chloride

C12H11Cl2N3O3S — CID 102801412

IUPAC2-chloro-4-[(1,3-dimethylpyrazole-4-carbonyl)amino]benzenesulfonyl chloride
SMILESCc1nn(C)cc1C(=O)Nc1ccc(S(=O)(=O)Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2N3O3S/c1-7-9(6-17(2)16-7)12(18)15-8-3-4-11(10(13)5-8)21(14,19)20/h3-6H,1-2H3,(H,15,18)
InChIKeyKXTLCYWPAUJWPA-UHFFFAOYSA-N
MW348.21 g/mol
LogP2.56
Rot. Bonds3

About 2-chloro-4-[(1,3-dimethylpyrazole-4-carbonyl)amino]benzenesulfonyl chloride

2-chloro-4-[(1,3-dimethylpyrazole-4-carbonyl)amino]benzenesulfonyl chloride (PubChem CID 102801412) has the molecular formula C12H11Cl2N3O3S and a molecular weight of 348.21 g/mol. Its IUPAC name is 2-chloro-4-[(1,3-dimethylpyrazole-4-carbonyl)amino]benzenesulfonyl chloride.

Molecular Properties

Compound Name2-chloro-4-[(1,3-dimethylpyrazole-4-carbonyl)amino]benzenesulfonyl chloride
PubChem CID102801412
Molecular FormulaC12H11Cl2N3O3S
Molecular Weight348.21 g/mol
Exact Mass346.99
IUPAC Name2-chloro-4-[(1,3-dimethylpyrazole-4-carbonyl)amino]benzenesulfonyl chloride
SMILESCc1nn(C)cc1C(=O)Nc1ccc(S(=O)(=O)Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2N3O3S/c1-7-9(6-17(2)16-7)12(18)15-8-3-4-11(10(13)5-8)21(14,19)20/h3-6H,1-2H3,(H,15,18)
InChIKeyKXTLCYWPAUJWPA-UHFFFAOYSA-N
XLogP2.56
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-hydroxyphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285310
N-(3-tert-butylphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 158670361
N-(3,4-dimethoxyphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285321
N-(4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285306
N-(2,6-dichlorophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 19474782
N-[4-(hydroxymethyl)phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 103895193
N-(2,4-dichlorophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285316
3-[(3-chloro-4-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498199
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474875
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19395492
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 102802094
N-(6-fluoro-3-pyridinyl)-1,3-dimethylpyrazole-4-carboxamide
CID 103789989

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1,3-dimethylpyrazole-4-carbonyl)amino]benzenesulfonyl chloride?
The IUPAC name of 2-chloro-4-[(1,3-dimethylpyrazole-4-carbonyl)amino]benzenesulfonyl chloride (CID 102801412) is 2-chloro-4-[(1,3-dimethylpyrazole-4-carbonyl)amino]benzenesulfonyl chloride.
What is the SMILES notation for 2-chloro-4-[(1,3-dimethylpyrazole-4-carbonyl)amino]benzenesulfonyl chloride?
The canonical SMILES for 2-chloro-4-[(1,3-dimethylpyrazole-4-carbonyl)amino]benzenesulfonyl chloride is Cc1nn(C)cc1C(=O)Nc1ccc(S(=O)(=O)Cl)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(1,3-dimethylpyrazole-4-carbonyl)amino]benzenesulfonyl chloride?
The InChIKey is KXTLCYWPAUJWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O3S/c1-7-9(6-17(2)16-7)12(18)15-8-3-4-11(10(13)5-8)21(14,19)20/h3-6H,1-2H3,(H,15,18).
What are the key properties of 2-chloro-4-[(1,3-dimethylpyrazole-4-carbonyl)amino]benzenesulfonyl chloride?
2-chloro-4-[(1,3-dimethylpyrazole-4-carbonyl)amino]benzenesulfonyl chloride has a molecular weight of 348.21 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1,3-dimethylpyrazole-4-carbonyl)amino]benzenesulfonyl chloride is sourced from PubChem (CID 102801412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).