3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

C13H20ClNO3S2 — CID 115988218

IUPAC3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C(C)CSC)cc1CCl
InChIInChI=1S/C13H20ClNO3S2/c1-10(9-19-4)15(2)20(16,17)12-5-6-13(18-3)11(7-12)8-14/h5-7,10H,8-9H2,1-4H3
InChIKeyZXNDLRNLZXLSJL-UHFFFAOYSA-N
MW337.89 g/mol
LogP2.81
Rot. Bonds7

About 3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 115988218) has the molecular formula C13H20ClNO3S2 and a molecular weight of 337.89 g/mol. Its IUPAC name is 3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
PubChem CID115988218
Molecular FormulaC13H20ClNO3S2
Molecular Weight337.89 g/mol
Exact Mass337.06
IUPAC Name3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C(C)CSC)cc1CCl
InChIInChI=1S/C13H20ClNO3S2/c1-10(9-19-4)15(2)20(16,17)12-5-6-13(18-3)11(7-12)8-14/h5-7,10H,8-9H2,1-4H3
InChIKeyZXNDLRNLZXLSJL-UHFFFAOYSA-N
XLogP2.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.89
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988543
3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667033
4-(3-chloropropoxy)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988224
3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115897747
2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988222
3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 107091002
3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61059985
3-(1-aminopropyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986124
N-methyl-N-(1-methylsulfanylpropan-2-yl)-2,3-dihydro-1H-indole-6-sulfonamide
CID 112661678
2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid
CID 115985580
3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82748459
4-hydrazinyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112661418

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (CID 115988218) is 3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(C)C(C)CSC)cc1CCl.
What is the InChIKey of 3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is ZXNDLRNLZXLSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S2/c1-10(9-19-4)15(2)20(16,17)12-5-6-13(18-3)11(7-12)8-14/h5-7,10H,8-9H2,1-4H3.
What are the key properties of 3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide has a molecular weight of 337.89 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 115988218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).