2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

C12H16Cl3NO2S2 — CID 115988222

IUPAC2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)c1cc(CCl)c(Cl)cc1Cl
InChIInChI=1S/C12H16Cl3NO2S2/c1-8(7-19-3)16(2)20(17,18)12-4-9(6-13)10(14)5-11(12)15/h4-5,8H,6-7H2,1-3H3
InChIKeyLUHSRNCTXLXXKB-UHFFFAOYSA-N
MW376.76 g/mol
LogP4.10
Rot. Bonds6

About 2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 115988222) has the molecular formula C12H16Cl3NO2S2 and a molecular weight of 376.76 g/mol. Its IUPAC name is 2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
PubChem CID115988222
Molecular FormulaC12H16Cl3NO2S2
Molecular Weight376.76 g/mol
Exact Mass374.97
IUPAC Name2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)c1cc(CCl)c(Cl)cc1Cl
InChIInChI=1S/C12H16Cl3NO2S2/c1-8(7-19-3)16(2)20(17,18)12-4-9(6-13)10(14)5-11(12)15/h4-5,8H,6-7H2,1-3H3
InChIKeyLUHSRNCTXLXXKB-UHFFFAOYSA-N
XLogP4.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.76
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115988184
2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112659609
5-(chloromethyl)-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)thiophene-3-sulfonamide
CID 112667165
2,4-dichloro-5-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82944632
4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide
CID 115985863
3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988218
4-(3-aminoprop-1-ynyl)-2-chloro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986971
4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 71997523
2,4-dichloro-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethylbenzenesulfonamide
CID 107402761
3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 107091002
2-(ethylaminomethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988643
5-amino-2,3-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112656684

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (CID 115988222) is 2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is CSCC(C)N(C)S(=O)(=O)c1cc(CCl)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is LUHSRNCTXLXXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3NO2S2/c1-8(7-19-3)16(2)20(17,18)12-4-9(6-13)10(14)5-11(12)15/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide has a molecular weight of 376.76 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 115988222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).