3,4-dichloro-N-[[1-(chloromethyl)cyclopropyl]methyl]benzenesulfonamide

C11H12Cl3NO2S — CID 115456637

IUPAC3,4-dichloro-N-[[1-(chloromethyl)cyclopropyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1(CCl)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl3NO2S/c12-6-11(3-4-11)7-15-18(16,17)8-1-2-9(13)10(14)5-8/h1-2,5,15H,3-4,6-7H2
InChIKeyYBDMHUXFFQPVEE-UHFFFAOYSA-N
MW328.65 g/mol
LogP3.29
Rot. Bonds5

About 3,4-dichloro-N-[[1-(chloromethyl)cyclopropyl]methyl]benzenesulfonamide

3,4-dichloro-N-[[1-(chloromethyl)cyclopropyl]methyl]benzenesulfonamide (PubChem CID 115456637) has the molecular formula C11H12Cl3NO2S and a molecular weight of 328.65 g/mol. Its IUPAC name is 3,4-dichloro-N-[[1-(chloromethyl)cyclopropyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[1-(chloromethyl)cyclopropyl]methyl]benzenesulfonamide
PubChem CID115456637
Molecular FormulaC11H12Cl3NO2S
Molecular Weight328.65 g/mol
Exact Mass326.97
IUPAC Name3,4-dichloro-N-[[1-(chloromethyl)cyclopropyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1(CCl)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl3NO2S/c12-6-11(3-4-11)7-15-18(16,17)8-1-2-9(13)10(14)5-8/h1-2,5,15H,3-4,6-7H2
InChIKeyYBDMHUXFFQPVEE-UHFFFAOYSA-N
XLogP3.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.65
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 65117612
2-[1-[[(3,4-dichlorophenyl)sulfonylamino]methyl]cyclobutyl]acetic acid
CID 81164750
4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]benzenesulfonamide
CID 114758607
4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide
CID 115454532
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylpyrazole-4-sulfonamide
CID 115456681
3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-4-chlorobenzenesulfonamide
CID 106613159
2-chloro-N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluorobenzenesulfonamide
CID 105400715
3-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide
CID 110642368
3,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide
CID 106301402
3,4-dichloro-N-(2-fluoroethyl)benzenesulfonamide
CID 87814655
N-(2-aminoethyl)-3,4-dichlorobenzenesulfonamide;hydrochloride
CID 119960311
3,4-dichloro-N-[1-(chloromethyl)-4-methylcyclohexyl]benzenesulfonamide
CID 65032421

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[1-(chloromethyl)cyclopropyl]methyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[[1-(chloromethyl)cyclopropyl]methyl]benzenesulfonamide (CID 115456637) is 3,4-dichloro-N-[[1-(chloromethyl)cyclopropyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[[1-(chloromethyl)cyclopropyl]methyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[[1-(chloromethyl)cyclopropyl]methyl]benzenesulfonamide is O=S(=O)(NCC1(CCl)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[[1-(chloromethyl)cyclopropyl]methyl]benzenesulfonamide?
The InChIKey is YBDMHUXFFQPVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3NO2S/c12-6-11(3-4-11)7-15-18(16,17)8-1-2-9(13)10(14)5-8/h1-2,5,15H,3-4,6-7H2.
What are the key properties of 3,4-dichloro-N-[[1-(chloromethyl)cyclopropyl]methyl]benzenesulfonamide?
3,4-dichloro-N-[[1-(chloromethyl)cyclopropyl]methyl]benzenesulfonamide has a molecular weight of 328.65 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[1-(chloromethyl)cyclopropyl]methyl]benzenesulfonamide is sourced from PubChem (CID 115456637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).