4-[amino(tert-butyl)sulfamoyl]benzoyl chloride;benzoyl chloride;methane;hydrochloride

C19H25Cl3N2O4S — CID 173294656

IUPAC4-[amino(tert-butyl)sulfamoyl]benzoyl chloride;benzoyl chloride;methane;hydrochloride
SMILESC.CC(C)(C)N(N)S(=O)(=O)c1ccc(C(=O)Cl)cc1.Cl.O=C(Cl)c1ccccc1
InChIInChI=1S/C11H15ClN2O3S.C7H5ClO.CH4.ClH/c1-11(2,3)14(13)18(16,17)9-6-4-8(5-7-9)10(12)15;8-7(9)6-4-2-1-3-5-6;;/h4-7H,13H2,1-3H3;1-5H;1H4;1H
InChIKeyCPDVLURLLTXARG-UHFFFAOYSA-N
MW483.85 g/mol
LogP4.85
Rot. Bonds4

About 4-[amino(tert-butyl)sulfamoyl]benzoyl chloride;benzoyl chloride;methane;hydrochloride

4-[amino(tert-butyl)sulfamoyl]benzoyl chloride;benzoyl chloride;methane;hydrochloride (PubChem CID 173294656) has the molecular formula C19H25Cl3N2O4S and a molecular weight of 483.85 g/mol. Its IUPAC name is 4-[amino(tert-butyl)sulfamoyl]benzoyl chloride;benzoyl chloride;methane;hydrochloride.

Molecular Properties

Compound Name4-[amino(tert-butyl)sulfamoyl]benzoyl chloride;benzoyl chloride;methane;hydrochloride
PubChem CID173294656
Molecular FormulaC19H25Cl3N2O4S
Molecular Weight483.85 g/mol
Exact Mass482.06
IUPAC Name4-[amino(tert-butyl)sulfamoyl]benzoyl chloride;benzoyl chloride;methane;hydrochloride
SMILESC.CC(C)(C)N(N)S(=O)(=O)c1ccc(C(=O)Cl)cc1.Cl.O=C(Cl)c1ccccc1
InChIInChI=1S/C11H15ClN2O3S.C7H5ClO.CH4.ClH/c1-11(2,3)14(13)18(16,17)9-6-4-8(5-7-9)10(12)15;8-7(9)6-4-2-1-3-5-6;;/h4-7H,13H2,1-3H3;1-5H;1H4;1H
InChIKeyCPDVLURLLTXARG-UHFFFAOYSA-N
XLogP4.85
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.85
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzoyl chloride;N-tert-butylnaphthalene-2-carbohydrazide;dihydrochloride
CID 173294045
benzoyl chloride;hydrazine
CID 19933227
benzoyl chloride;4-tert-butylbenzoyl chloride;tert-butylhydrazine;hydrochloride
CID 173294057
benzoic acid;benzoyl chloride
CID 87427055
benzoyl chloride;N-tert-butyl-3-fluorobenzohydrazide;dihydrochloride
CID 173293989
benzoyl chloride;selane
CID 174449470
benzoyl chloride;N-tert-butyl-2,3-dimethylbenzohydrazide;dihydrochloride
CID 173294580
benzoyl chloride;N,4-ditert-butyl-3,5-dimethylbenzohydrazide;dihydrochloride
CID 173295051
benzoyl chloride;dimethyltin
CID 174591343
benzoyl chloride;N-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)benzohydrazide;dihydrochloride
CID 173295461
benzoyl chloride;N-tert-butyl-2,5-difluorobenzohydrazide;dihydrochloride
CID 173294787
benzoyl chloride;tert-butylhydrazine;N,N-diethylcarbamoyl chloride;hydrochloride
CID 173294727

Frequently Asked Questions

What is the IUPAC name of 4-[amino(tert-butyl)sulfamoyl]benzoyl chloride;benzoyl chloride;methane;hydrochloride?
The IUPAC name of 4-[amino(tert-butyl)sulfamoyl]benzoyl chloride;benzoyl chloride;methane;hydrochloride (CID 173294656) is 4-[amino(tert-butyl)sulfamoyl]benzoyl chloride;benzoyl chloride;methane;hydrochloride.
What is the SMILES notation for 4-[amino(tert-butyl)sulfamoyl]benzoyl chloride;benzoyl chloride;methane;hydrochloride?
The canonical SMILES for 4-[amino(tert-butyl)sulfamoyl]benzoyl chloride;benzoyl chloride;methane;hydrochloride is C.CC(C)(C)N(N)S(=O)(=O)c1ccc(C(=O)Cl)cc1.Cl.O=C(Cl)c1ccccc1.
What is the InChIKey of 4-[amino(tert-butyl)sulfamoyl]benzoyl chloride;benzoyl chloride;methane;hydrochloride?
The InChIKey is CPDVLURLLTXARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3S.C7H5ClO.CH4.ClH/c1-11(2,3)14(13)18(16,17)9-6-4-8(5-7-9)10(12)15;8-7(9)6-4-2-1-3-5-6;;/h4-7H,13H2,1-3H3;1-5H;1H4;1H.
What are the key properties of 4-[amino(tert-butyl)sulfamoyl]benzoyl chloride;benzoyl chloride;methane;hydrochloride?
4-[amino(tert-butyl)sulfamoyl]benzoyl chloride;benzoyl chloride;methane;hydrochloride has a molecular weight of 483.85 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(tert-butyl)sulfamoyl]benzoyl chloride;benzoyl chloride;methane;hydrochloride is sourced from PubChem (CID 173294656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).