4-acetylbenzenesulfonyl chloride;4-acetyl-N,N-dimethylbenzenesulfonamide

C18H20ClNO6S2 — CID 87987593

IUPAC4-acetylbenzenesulfonyl chloride;4-acetyl-N,N-dimethylbenzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Cl)cc1.CC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C10H13NO3S.C8H7ClO3S/c1-8(12)9-4-6-10(7-5-9)15(13,14)11(2)3;1-6(10)7-2-4-8(5-3-7)13(9,11)12/h4-7H,1-3H3;2-5H,1H3
InChIKeyXZBMNLCFRUYIJN-UHFFFAOYSA-N
MW445.95 g/mol
LogP2.96
Rot. Bonds5

About 4-acetylbenzenesulfonyl chloride;4-acetyl-N,N-dimethylbenzenesulfonamide

4-acetylbenzenesulfonyl chloride;4-acetyl-N,N-dimethylbenzenesulfonamide (PubChem CID 87987593) has the molecular formula C18H20ClNO6S2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 4-acetylbenzenesulfonyl chloride;4-acetyl-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-acetylbenzenesulfonyl chloride;4-acetyl-N,N-dimethylbenzenesulfonamide
PubChem CID87987593
Molecular FormulaC18H20ClNO6S2
Molecular Weight445.95 g/mol
Exact Mass445.04
IUPAC Name4-acetylbenzenesulfonyl chloride;4-acetyl-N,N-dimethylbenzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)Cl)cc1.CC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C10H13NO3S.C8H7ClO3S/c1-8(12)9-4-6-10(7-5-9)15(13,14)11(2)3;1-6(10)7-2-4-8(5-3-7)13(9,11)12/h4-7H,1-3H3;2-5H,1H3
InChIKeyXZBMNLCFRUYIJN-UHFFFAOYSA-N
XLogP2.96
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-acetylphenyl)carbamoylamino]benzenesulfonyl chloride
CID 2756280
4-(bromomethyl)benzenesulfonyl chloride;4-(bromomethyl)-N,N-dimethylbenzenesulfonamide
CID 161423385
6-(4-acetylanilino)-N,N-dimethylpyridine-3-sulfonamide
CID 5267682
4-[3-acetyl-5-(4-chlorosulfonylphenyl)phenyl]benzenesulfonyl chloride
CID 10672012
4-acetyl-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide
CID 3724820
4-acetyl-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 115776811
methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
4-(benzamidocarbamoyl)-N,N-dimethylbenzenesulfonamide
CID 3304166
4-(dimethylsulfamoyl)-N,N-bis(2-hydroxyethyl)benzamide
CID 60655214
4-acetyl-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 103731031
4-acetyl-N,N-bis(cyanomethyl)benzenesulfonamide
CID 29050568
N,N-dimethyl-4-(4-methyl-3-oxopentanoyl)benzenesulfonamide
CID 63319990

Frequently Asked Questions

What is the IUPAC name of 4-acetylbenzenesulfonyl chloride;4-acetyl-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-acetylbenzenesulfonyl chloride;4-acetyl-N,N-dimethylbenzenesulfonamide (CID 87987593) is 4-acetylbenzenesulfonyl chloride;4-acetyl-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-acetylbenzenesulfonyl chloride;4-acetyl-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-acetylbenzenesulfonyl chloride;4-acetyl-N,N-dimethylbenzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)Cl)cc1.CC(=O)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 4-acetylbenzenesulfonyl chloride;4-acetyl-N,N-dimethylbenzenesulfonamide?
The InChIKey is XZBMNLCFRUYIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S.C8H7ClO3S/c1-8(12)9-4-6-10(7-5-9)15(13,14)11(2)3;1-6(10)7-2-4-8(5-3-7)13(9,11)12/h4-7H,1-3H3;2-5H,1H3.
What are the key properties of 4-acetylbenzenesulfonyl chloride;4-acetyl-N,N-dimethylbenzenesulfonamide?
4-acetylbenzenesulfonyl chloride;4-acetyl-N,N-dimethylbenzenesulfonamide has a molecular weight of 445.95 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylbenzenesulfonyl chloride;4-acetyl-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 87987593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).