2,3-dichloro-N-[4-(dimethylamino)butyl]-N-[(3,5-dimethylphenyl)methyl]benzenesulfonamide

C21H28Cl2N2O2S — CID 59780892

IUPAC2,3-dichloro-N-[4-(dimethylamino)butyl]-N-[(3,5-dimethylphenyl)methyl]benzenesulfonamide
SMILESCc1cc(C)cc(CN(CCCCN(C)C)S(=O)(=O)c2cccc(Cl)c2Cl)c1
InChIInChI=1S/C21H28Cl2N2O2S/c1-16-12-17(2)14-18(13-16)15-25(11-6-5-10-24(3)4)28(26,27)20-9-7-8-19(22)21(20)23/h7-9,12-14H,5-6,10-11,15H2,1-4H3
InChIKeyLKCHHZMBUBZHGD-UHFFFAOYSA-N
MW443.44 g/mol
LogP5.14
Rot. Bonds9

About 2,3-dichloro-N-[4-(dimethylamino)butyl]-N-[(3,5-dimethylphenyl)methyl]benzenesulfonamide

2,3-dichloro-N-[4-(dimethylamino)butyl]-N-[(3,5-dimethylphenyl)methyl]benzenesulfonamide (PubChem CID 59780892) has the molecular formula C21H28Cl2N2O2S and a molecular weight of 443.44 g/mol. Its IUPAC name is 2,3-dichloro-N-[4-(dimethylamino)butyl]-N-[(3,5-dimethylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dichloro-N-[4-(dimethylamino)butyl]-N-[(3,5-dimethylphenyl)methyl]benzenesulfonamide
PubChem CID59780892
Molecular FormulaC21H28Cl2N2O2S
Molecular Weight443.44 g/mol
Exact Mass442.12
IUPAC Name2,3-dichloro-N-[4-(dimethylamino)butyl]-N-[(3,5-dimethylphenyl)methyl]benzenesulfonamide
SMILESCc1cc(C)cc(CN(CCCCN(C)C)S(=O)(=O)c2cccc(Cl)c2Cl)c1
InChIInChI=1S/C21H28Cl2N2O2S/c1-16-12-17(2)14-18(13-16)15-25(11-6-5-10-24(3)4)28(26,27)20-9-7-8-19(22)21(20)23/h7-9,12-14H,5-6,10-11,15H2,1-4H3
InChIKeyLKCHHZMBUBZHGD-UHFFFAOYSA-N
XLogP5.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.44
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[4-(dimethylamino)butyl]-N-[(3,5-dimethylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 2,3-dichloro-N-[4-(dimethylamino)butyl]-N-[(3,5-dimethylphenyl)methyl]benzenesulfonamide (CID 59780892) is 2,3-dichloro-N-[4-(dimethylamino)butyl]-N-[(3,5-dimethylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,3-dichloro-N-[4-(dimethylamino)butyl]-N-[(3,5-dimethylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 2,3-dichloro-N-[4-(dimethylamino)butyl]-N-[(3,5-dimethylphenyl)methyl]benzenesulfonamide is Cc1cc(C)cc(CN(CCCCN(C)C)S(=O)(=O)c2cccc(Cl)c2Cl)c1.
What is the InChIKey of 2,3-dichloro-N-[4-(dimethylamino)butyl]-N-[(3,5-dimethylphenyl)methyl]benzenesulfonamide?
The InChIKey is LKCHHZMBUBZHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N2O2S/c1-16-12-17(2)14-18(13-16)15-25(11-6-5-10-24(3)4)28(26,27)20-9-7-8-19(22)21(20)23/h7-9,12-14H,5-6,10-11,15H2,1-4H3.
What are the key properties of 2,3-dichloro-N-[4-(dimethylamino)butyl]-N-[(3,5-dimethylphenyl)methyl]benzenesulfonamide?
2,3-dichloro-N-[4-(dimethylamino)butyl]-N-[(3,5-dimethylphenyl)methyl]benzenesulfonamide has a molecular weight of 443.44 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[4-(dimethylamino)butyl]-N-[(3,5-dimethylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 59780892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).