3-chloro-4-(pyridin-3-ylcarbamoylamino)benzenesulfonyl chloride;sulfuric acid

C12H11Cl2N3O7S2 — CID 45156234

IUPAC3-chloro-4-(pyridin-3-ylcarbamoylamino)benzenesulfonyl chloride;sulfuric acid
SMILESO=C(Nc1cccnc1)Nc1ccc(S(=O)(=O)Cl)cc1Cl.O=S(=O)(O)O
InChIInChI=1S/C12H9Cl2N3O3S.H2O4S/c13-10-6-9(21(14,19)20)3-4-11(10)17-12(18)16-8-2-1-5-15-7-8;1-5(2,3)4/h1-7H,(H2,16,17,18);(H2,1,2,3,4)
InChIKeyRHPWQLABXYKPEY-UHFFFAOYSA-N
MW444.27 g/mol
LogP2.65
Rot. Bonds3

About 3-chloro-4-(pyridin-3-ylcarbamoylamino)benzenesulfonyl chloride;sulfuric acid

3-chloro-4-(pyridin-3-ylcarbamoylamino)benzenesulfonyl chloride;sulfuric acid (PubChem CID 45156234) has the molecular formula C12H11Cl2N3O7S2 and a molecular weight of 444.27 g/mol. Its IUPAC name is 3-chloro-4-(pyridin-3-ylcarbamoylamino)benzenesulfonyl chloride;sulfuric acid.

Molecular Properties

Compound Name3-chloro-4-(pyridin-3-ylcarbamoylamino)benzenesulfonyl chloride;sulfuric acid
PubChem CID45156234
Molecular FormulaC12H11Cl2N3O7S2
Molecular Weight444.27 g/mol
Exact Mass442.94
IUPAC Name3-chloro-4-(pyridin-3-ylcarbamoylamino)benzenesulfonyl chloride;sulfuric acid
SMILESO=C(Nc1cccnc1)Nc1ccc(S(=O)(=O)Cl)cc1Cl.O=S(=O)(O)O
InChIInChI=1S/C12H9Cl2N3O3S.H2O4S/c13-10-6-9(21(14,19)20)3-4-11(10)17-12(18)16-8-2-1-5-15-7-8;1-5(2,3)4/h1-7H,(H2,16,17,18);(H2,1,2,3,4)
InChIKeyRHPWQLABXYKPEY-UHFFFAOYSA-N
XLogP2.65
TPSA162.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.27
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichlorophenyl)-3-pyridin-3-ylurea
CID 3994543
1-(2,3-dichlorophenyl)-3-pyridin-3-ylurea
CID 51062925
3-chloro-4-(pyridine-4-carbonylamino)benzenesulfonyl chloride
CID 43110736
methyl 4-chloro-3-(pyridin-3-ylcarbamoylamino)benzoate
CID 110706425
1-(4-fluoro-2-methylphenyl)-3-pyridin-3-ylurea
CID 47126026
1-(4-bromo-2-methylphenyl)-3-pyridin-3-ylurea
CID 47126030
1-pyridin-3-yl-3-[4-[4-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]urea
CID 23996528
1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-pyridin-3-ylurea
CID 91073286
3-chloro-4-(1H-pyrazole-5-carbonylamino)benzenesulfonyl chloride
CID 63086291
1-(2-chloro-4-methylsulfonylphenyl)-3-(3-pyridin-2-ylphenyl)urea
CID 142392133
3-(pyridin-3-ylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743150
4-(4-chlorophenyl)sulfonyl-N-pyridin-3-ylbenzamide
CID 1117984

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(pyridin-3-ylcarbamoylamino)benzenesulfonyl chloride;sulfuric acid?
The IUPAC name of 3-chloro-4-(pyridin-3-ylcarbamoylamino)benzenesulfonyl chloride;sulfuric acid (CID 45156234) is 3-chloro-4-(pyridin-3-ylcarbamoylamino)benzenesulfonyl chloride;sulfuric acid.
What is the SMILES notation for 3-chloro-4-(pyridin-3-ylcarbamoylamino)benzenesulfonyl chloride;sulfuric acid?
The canonical SMILES for 3-chloro-4-(pyridin-3-ylcarbamoylamino)benzenesulfonyl chloride;sulfuric acid is O=C(Nc1cccnc1)Nc1ccc(S(=O)(=O)Cl)cc1Cl.O=S(=O)(O)O.
What is the InChIKey of 3-chloro-4-(pyridin-3-ylcarbamoylamino)benzenesulfonyl chloride;sulfuric acid?
The InChIKey is RHPWQLABXYKPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O3S.H2O4S/c13-10-6-9(21(14,19)20)3-4-11(10)17-12(18)16-8-2-1-5-15-7-8;1-5(2,3)4/h1-7H,(H2,16,17,18);(H2,1,2,3,4).
What are the key properties of 3-chloro-4-(pyridin-3-ylcarbamoylamino)benzenesulfonyl chloride;sulfuric acid?
3-chloro-4-(pyridin-3-ylcarbamoylamino)benzenesulfonyl chloride;sulfuric acid has a molecular weight of 444.27 g/mol, XLogP of 2.65, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(pyridin-3-ylcarbamoylamino)benzenesulfonyl chloride;sulfuric acid is sourced from PubChem (CID 45156234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).