3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide

C12H17Cl2NO3S — CID 107091002

IUPAC3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)c1ccc(CCl)c(Cl)c1
InChIInChI=1S/C12H17Cl2NO3S/c1-9(8-18-3)15(2)19(16,17)11-5-4-10(7-13)12(14)6-11/h4-6,9H,7-8H2,1-3H3
InChIKeyVOEBKDAYAPJYCT-UHFFFAOYSA-N
MW326.25 g/mol
LogP2.73
Rot. Bonds6

About 3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide

3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide (PubChem CID 107091002) has the molecular formula C12H17Cl2NO3S and a molecular weight of 326.25 g/mol. Its IUPAC name is 3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
PubChem CID107091002
Molecular FormulaC12H17Cl2NO3S
Molecular Weight326.25 g/mol
Exact Mass325.03
IUPAC Name3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)c1ccc(CCl)c(Cl)c1
InChIInChI=1S/C12H17Cl2NO3S/c1-9(8-18-3)15(2)19(16,17)11-5-4-10(7-13)12(14)6-11/h4-6,9H,7-8H2,1-3H3
InChIKeyVOEBKDAYAPJYCT-UHFFFAOYSA-N
XLogP2.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 52.73
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

N-butan-2-yl-3-chloro-4-(chloromethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 107091030
3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61059985
3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61114511
3-chloro-4-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 107091072
4-(1-aminoethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61452492
N-(1-bromopropan-2-yl)-3,4-dichloro-N-methylbenzenesulfonamide
CID 104556395
3-(1-hydroxyethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61455972
2-methoxy-5-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
CID 60951886
3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988218
3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
CID 82845812
3-(chloromethyl)-4-ethyl-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82943175
3-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
CID 54876161

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide (CID 107091002) is 3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide is COCC(C)N(C)S(=O)(=O)c1ccc(CCl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
The InChIKey is VOEBKDAYAPJYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO3S/c1-9(8-18-3)15(2)19(16,17)11-5-4-10(7-13)12(14)6-11/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide has a molecular weight of 326.25 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 107091002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).