2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide

C14H17Cl2NO3S — CID 60845655

IUPAC2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C)S(=O)(=O)c1c(Cl)cc(C#CCO)cc1Cl
InChIInChI=1S/C14H17Cl2NO3S/c1-10(2)9-17(3)21(19,20)14-12(15)7-11(5-4-6-18)8-13(14)16/h7-8,10,18H,6,9H2,1-3H3
InChIKeyQGZPXAZHOPZWHY-UHFFFAOYSA-N
MW350.27 g/mol
LogP2.61
Rot. Bonds4

About 2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide

2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 60845655) has the molecular formula C14H17Cl2NO3S and a molecular weight of 350.27 g/mol. Its IUPAC name is 2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
PubChem CID60845655
Molecular FormulaC14H17Cl2NO3S
Molecular Weight350.27 g/mol
Exact Mass349.03
IUPAC Name2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C)S(=O)(=O)c1c(Cl)cc(C#CCO)cc1Cl
InChIInChI=1S/C14H17Cl2NO3S/c1-10(2)9-17(3)21(19,20)14-12(15)7-11(5-4-6-18)8-13(14)16/h7-8,10,18H,6,9H2,1-3H3
InChIKeyQGZPXAZHOPZWHY-UHFFFAOYSA-N
XLogP2.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,6-dichloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide
CID 60824762
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428660
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 60824169
2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 54926298
2,6-dichloro-N-ethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823183
2-amino-4,6-dichloro-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 43271650
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dimethylbenzenesulfonamide
CID 54926203
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 60846168
3-(3,5-dichloro-4-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60824255
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428714
2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60823008
N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 60822912

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide (CID 60845655) is 2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(C)S(=O)(=O)c1c(Cl)cc(C#CCO)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is QGZPXAZHOPZWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3S/c1-10(2)9-17(3)21(19,20)14-12(15)7-11(5-4-6-18)8-13(14)16/h7-8,10,18H,6,9H2,1-3H3.
What are the key properties of 2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 350.27 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 60845655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).