2-chloro-N,N-dimethyl-4-[4-methyl-2-(2-methylpropanoyl)-3-oxopentyl]benzenesulfonamide

C18H26ClNO4S — CID 142417265

IUPAC2-chloro-N,N-dimethyl-4-[4-methyl-2-(2-methylpropanoyl)-3-oxopentyl]benzenesulfonamide
SMILESCC(C)C(=O)C(Cc1ccc(S(=O)(=O)N(C)C)c(Cl)c1)C(=O)C(C)C
InChIInChI=1S/C18H26ClNO4S/c1-11(2)17(21)14(18(22)12(3)4)9-13-7-8-16(15(19)10-13)25(23,24)20(5)6/h7-8,10-12,14H,9H2,1-6H3
InChIKeyGIOCOTYCKQSIQW-UHFFFAOYSA-N
MW387.93 g/mol
LogP3.20
Rot. Bonds8

About 2-chloro-N,N-dimethyl-4-[4-methyl-2-(2-methylpropanoyl)-3-oxopentyl]benzenesulfonamide

2-chloro-N,N-dimethyl-4-[4-methyl-2-(2-methylpropanoyl)-3-oxopentyl]benzenesulfonamide (PubChem CID 142417265) has the molecular formula C18H26ClNO4S and a molecular weight of 387.93 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[4-methyl-2-(2-methylpropanoyl)-3-oxopentyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-4-[4-methyl-2-(2-methylpropanoyl)-3-oxopentyl]benzenesulfonamide
PubChem CID142417265
Molecular FormulaC18H26ClNO4S
Molecular Weight387.93 g/mol
Exact Mass387.13
IUPAC Name2-chloro-N,N-dimethyl-4-[4-methyl-2-(2-methylpropanoyl)-3-oxopentyl]benzenesulfonamide
SMILESCC(C)C(=O)C(Cc1ccc(S(=O)(=O)N(C)C)c(Cl)c1)C(=O)C(C)C
InChIInChI=1S/C18H26ClNO4S/c1-11(2)17(21)14(18(22)12(3)4)9-13-7-8-16(15(19)10-13)25(23,24)20(5)6/h7-8,10-12,14H,9H2,1-6H3
InChIKeyGIOCOTYCKQSIQW-UHFFFAOYSA-N
XLogP3.20
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[4-methyl-2-(2-methylpropanoyl)-3-oxopentyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N,N-dimethyl-4-[4-methyl-2-(2-methylpropanoyl)-3-oxopentyl]benzenesulfonamide (CID 142417265) is 2-chloro-N,N-dimethyl-4-[4-methyl-2-(2-methylpropanoyl)-3-oxopentyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[4-methyl-2-(2-methylpropanoyl)-3-oxopentyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-4-[4-methyl-2-(2-methylpropanoyl)-3-oxopentyl]benzenesulfonamide is CC(C)C(=O)C(Cc1ccc(S(=O)(=O)N(C)C)c(Cl)c1)C(=O)C(C)C.
What is the InChIKey of 2-chloro-N,N-dimethyl-4-[4-methyl-2-(2-methylpropanoyl)-3-oxopentyl]benzenesulfonamide?
The InChIKey is GIOCOTYCKQSIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO4S/c1-11(2)17(21)14(18(22)12(3)4)9-13-7-8-16(15(19)10-13)25(23,24)20(5)6/h7-8,10-12,14H,9H2,1-6H3.
What are the key properties of 2-chloro-N,N-dimethyl-4-[4-methyl-2-(2-methylpropanoyl)-3-oxopentyl]benzenesulfonamide?
2-chloro-N,N-dimethyl-4-[4-methyl-2-(2-methylpropanoyl)-3-oxopentyl]benzenesulfonamide has a molecular weight of 387.93 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-4-[4-methyl-2-(2-methylpropanoyl)-3-oxopentyl]benzenesulfonamide is sourced from PubChem (CID 142417265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).