4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methylbutyl)benzenesulfonamide

C14H18Cl2N2O2S — CID 60845685

IUPAC4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCNS(=O)(=O)c1c(Cl)cc(C#CCN)cc1Cl
InChIInChI=1S/C14H18Cl2N2O2S/c1-10(2)5-7-18-21(19,20)14-12(15)8-11(4-3-6-17)9-13(14)16/h8-10,18H,5-7,17H2,1-2H3
InChIKeyHFIWAIJQCADBDH-UHFFFAOYSA-N
MW349.28 g/mol
LogP2.63
Rot. Bonds5

About 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methylbutyl)benzenesulfonamide

4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 60845685) has the molecular formula C14H18Cl2N2O2S and a molecular weight of 349.28 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methylbutyl)benzenesulfonamide
PubChem CID60845685
Molecular FormulaC14H18Cl2N2O2S
Molecular Weight349.28 g/mol
Exact Mass348.05
IUPAC Name4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCNS(=O)(=O)c1c(Cl)cc(C#CCN)cc1Cl
InChIInChI=1S/C14H18Cl2N2O2S/c1-10(2)5-7-18-21(19,20)14-12(15)8-11(4-3-6-17)9-13(14)16/h8-10,18H,5-7,17H2,1-2H3
InChIKeyHFIWAIJQCADBDH-UHFFFAOYSA-N
XLogP2.63
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methylbutyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methoxypropyl)benzenesulfonamide
CID 60844319
4-(3-aminoprop-1-ynyl)-N-(4-methylpentyl)benzenesulfonamide
CID 63004010
2,6-dichloro-N-ethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823183
4-(3-aminoprop-1-ynyl)-2-chloro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63962911
3-amino-4-chloro-N-(3-methylbutyl)benzenesulfonamide
CID 29267246
4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60844954
2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 54926298
4-amino-2,6-dichloro-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 63981794
3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide
CID 115324593
4-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540502
4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 113098372
4-amino-2,6-dimethyl-N-(5-methylhexyl)benzenesulfonamide
CID 115324523

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methylbutyl)benzenesulfonamide (CID 60845685) is 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methylbutyl)benzenesulfonamide is CC(C)CCNS(=O)(=O)c1c(Cl)cc(C#CCN)cc1Cl.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is HFIWAIJQCADBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O2S/c1-10(2)5-7-18-21(19,20)14-12(15)8-11(4-3-6-17)9-13(14)16/h8-10,18H,5-7,17H2,1-2H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methylbutyl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 349.28 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 60845685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).