(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(methylcarbamoyl)benzenesulfonate

C18H20ClNO4S — CID 27300615

IUPAC(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(methylcarbamoyl)benzenesulfonate
SMILESCNC(=O)c1ccc(S(=O)(=O)Oc2cc(C)c(Cl)cc2C(C)C)cc1
InChIInChI=1S/C18H20ClNO4S/c1-11(2)15-10-16(19)12(3)9-17(15)24-25(22,23)14-7-5-13(6-8-14)18(21)20-4/h5-11H,1-4H3,(H,20,21)
InChIKeyDTKPSZVXRWSNDC-UHFFFAOYSA-N
MW381.88 g/mol
LogP3.90
Rot. Bonds5

About (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(methylcarbamoyl)benzenesulfonate

(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(methylcarbamoyl)benzenesulfonate (PubChem CID 27300615) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(methylcarbamoyl)benzenesulfonate.

Molecular Properties

Compound Name(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(methylcarbamoyl)benzenesulfonate
PubChem CID27300615
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Name(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(methylcarbamoyl)benzenesulfonate
SMILESCNC(=O)c1ccc(S(=O)(=O)Oc2cc(C)c(Cl)cc2C(C)C)cc1
InChIInChI=1S/C18H20ClNO4S/c1-11(2)15-10-16(19)12(3)9-17(15)24-25(22,23)14-7-5-13(6-8-14)18(21)20-4/h5-11H,1-4H3,(H,20,21)
InChIKeyDTKPSZVXRWSNDC-UHFFFAOYSA-N
XLogP3.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(dimethylsulfamoyl)benzoate
CID 18280867
(4-chloro-5-methyl-2-propan-2-ylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate
CID 60560982
(3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate
CID 24525642
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 4801402
N-(3,4-dichlorophenyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide
CID 100714297
4-methoxy-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-propan-2-ylbenzamide
CID 133165871
N-(4-chloro-2-methoxy-5-methylphenyl)-4-(difluoromethylsulfonyl)benzamide
CID 2668895
4-(4-amino-5-methyl-2-propan-2-ylphenyl)-N-methylbenzamide
CID 59586785
(2-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate
CID 26531645
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-morpholin-4-ylsulfonylbenzamide
CID 133217613
4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide
CID 133186397
N-methyl-4-[(2,4,6-trichloroanilino)sulfamoyl]benzamide
CID 43033944

Frequently Asked Questions

What is the IUPAC name of (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(methylcarbamoyl)benzenesulfonate?
The IUPAC name of (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(methylcarbamoyl)benzenesulfonate (CID 27300615) is (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(methylcarbamoyl)benzenesulfonate.
What is the SMILES notation for (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(methylcarbamoyl)benzenesulfonate?
The canonical SMILES for (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(methylcarbamoyl)benzenesulfonate is CNC(=O)c1ccc(S(=O)(=O)Oc2cc(C)c(Cl)cc2C(C)C)cc1.
What is the InChIKey of (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(methylcarbamoyl)benzenesulfonate?
The InChIKey is DTKPSZVXRWSNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4S/c1-11(2)15-10-16(19)12(3)9-17(15)24-25(22,23)14-7-5-13(6-8-14)18(21)20-4/h5-11H,1-4H3,(H,20,21).
What are the key properties of (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(methylcarbamoyl)benzenesulfonate?
(4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(methylcarbamoyl)benzenesulfonate has a molecular weight of 381.88 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-methyl-2-propan-2-ylphenyl) 4-(methylcarbamoyl)benzenesulfonate is sourced from PubChem (CID 27300615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).