(4-chloro-2-propanoylphenyl) 3-(dimethylsulfamoyl)benzenesulfonate

C17H18ClNO6S2 — CID 31776416

IUPAC(4-chloro-2-propanoylphenyl) 3-(dimethylsulfamoyl)benzenesulfonate
SMILESCCC(=O)c1cc(Cl)ccc1OS(=O)(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H18ClNO6S2/c1-4-16(20)15-10-12(18)8-9-17(15)25-27(23,24)14-7-5-6-13(11-14)26(21,22)19(2)3/h5-11H,4H2,1-3H3
InChIKeyKIZMVRQTNZNGPS-UHFFFAOYSA-N
MW431.92 g/mol
LogP2.95
Rot. Bonds7

About (4-chloro-2-propanoylphenyl) 3-(dimethylsulfamoyl)benzenesulfonate

(4-chloro-2-propanoylphenyl) 3-(dimethylsulfamoyl)benzenesulfonate (PubChem CID 31776416) has the molecular formula C17H18ClNO6S2 and a molecular weight of 431.92 g/mol. Its IUPAC name is (4-chloro-2-propanoylphenyl) 3-(dimethylsulfamoyl)benzenesulfonate.

Molecular Properties

Compound Name(4-chloro-2-propanoylphenyl) 3-(dimethylsulfamoyl)benzenesulfonate
PubChem CID31776416
Molecular FormulaC17H18ClNO6S2
Molecular Weight431.92 g/mol
Exact Mass431.03
IUPAC Name(4-chloro-2-propanoylphenyl) 3-(dimethylsulfamoyl)benzenesulfonate
SMILESCCC(=O)c1cc(Cl)ccc1OS(=O)(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H18ClNO6S2/c1-4-16(20)15-10-12(18)8-9-17(15)25-27(23,24)14-7-5-6-13(11-14)26(21,22)19(2)3/h5-11H,4H2,1-3H3
InChIKeyKIZMVRQTNZNGPS-UHFFFAOYSA-N
XLogP2.95
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-propanoylphenyl) 3-fluorobenzenesulfonate
CID 18170869
3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 142417239
(4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 4812815
tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate
CID 70866284
5-chloro-N-[3-(dimethylsulfamoyl)phenyl]-2-fluorobenzamide
CID 9077073
N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-(dimethylsulfamoyl)benzamide
CID 8826350
4-(5-chloro-2-methoxyphenyl)-N-[4-(dimethylsulfamoyl)phenyl]-4-oxobutanamide
CID 108808280
N-[(4-chlorophenyl)methyl]-3-(dimethylsulfamoyl)-N-methylbenzamide
CID 26731707
(2-benzyl-4-chlorophenyl) 3-methylsulfonylbenzenesulfonate
CID 25480607
(3-chlorophenyl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878758
(2,4-dichlorophenyl) 3-cyanobenzenesulfonate
CID 51169820
1-(4-chloro-2-methoxyphenyl)propan-1-one
CID 19901195

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-propanoylphenyl) 3-(dimethylsulfamoyl)benzenesulfonate?
The IUPAC name of (4-chloro-2-propanoylphenyl) 3-(dimethylsulfamoyl)benzenesulfonate (CID 31776416) is (4-chloro-2-propanoylphenyl) 3-(dimethylsulfamoyl)benzenesulfonate.
What is the SMILES notation for (4-chloro-2-propanoylphenyl) 3-(dimethylsulfamoyl)benzenesulfonate?
The canonical SMILES for (4-chloro-2-propanoylphenyl) 3-(dimethylsulfamoyl)benzenesulfonate is CCC(=O)c1cc(Cl)ccc1OS(=O)(=O)c1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of (4-chloro-2-propanoylphenyl) 3-(dimethylsulfamoyl)benzenesulfonate?
The InChIKey is KIZMVRQTNZNGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO6S2/c1-4-16(20)15-10-12(18)8-9-17(15)25-27(23,24)14-7-5-6-13(11-14)26(21,22)19(2)3/h5-11H,4H2,1-3H3.
What are the key properties of (4-chloro-2-propanoylphenyl) 3-(dimethylsulfamoyl)benzenesulfonate?
(4-chloro-2-propanoylphenyl) 3-(dimethylsulfamoyl)benzenesulfonate has a molecular weight of 431.92 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-propanoylphenyl) 3-(dimethylsulfamoyl)benzenesulfonate is sourced from PubChem (CID 31776416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).