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

C14H22ClNO3S2 — CID 115988224

IUPAC4-(3-chloropropoxy)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)c1ccc(OCCCCl)cc1
InChIInChI=1S/C14H22ClNO3S2/c1-12(11-20-3)16(2)21(17,18)14-7-5-13(6-8-14)19-10-4-9-15/h5-8,12H,4,9-11H2,1-3H3
InChIKeyJMTYHRWGXBEXIY-UHFFFAOYSA-N
MW351.92 g/mol
LogP3.07
Rot. Bonds9

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

4-(3-chloropropoxy)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 115988224) has the molecular formula C14H22ClNO3S2 and a molecular weight of 351.92 g/mol. Its IUPAC name is 4-(3-chloropropoxy)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-chloropropoxy)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
PubChem CID115988224
Molecular FormulaC14H22ClNO3S2
Molecular Weight351.92 g/mol
Exact Mass351.07
IUPAC Name4-(3-chloropropoxy)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)c1ccc(OCCCCl)cc1
InChIInChI=1S/C14H22ClNO3S2/c1-12(11-20-3)16(2)21(17,18)14-7-5-13(6-8-14)19-10-4-9-15/h5-8,12H,4,9-11H2,1-3H3
InChIKeyJMTYHRWGXBEXIY-UHFFFAOYSA-N
XLogP3.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.92
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-propoxy-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide
CID 59983813
N-methyl-4-propoxy-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 22711658
N-(1-aminopropan-2-yl)-4-ethoxy-N-methylbenzenesulfonamide
CID 119982843
4-hydrazinyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112661418
4-(2-aminoethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112661692
4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986126
3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid
CID 104551520
3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988218
2-[4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]phenyl]acetic acid
CID 115985580
N-[(2S)-1-cyanopropan-2-yl]-4-(2,2-difluoroethoxy)-N-methylbenzenesulfonamide
CID 97350959
N-[(2R)-1-cyanopropan-2-yl]-4-(2,2-difluoroethoxy)-N-methylbenzenesulfonamide
CID 97350960
3-(aminomethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988543

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropoxy)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 4-(3-chloropropoxy)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (CID 115988224) is 4-(3-chloropropoxy)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-chloropropoxy)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-chloropropoxy)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is CSCC(C)N(C)S(=O)(=O)c1ccc(OCCCCl)cc1.
What is the InChIKey of 4-(3-chloropropoxy)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is JMTYHRWGXBEXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3S2/c1-12(11-20-3)16(2)21(17,18)14-7-5-13(6-8-14)19-10-4-9-15/h5-8,12H,4,9-11H2,1-3H3.
What are the key properties of 4-(3-chloropropoxy)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
4-(3-chloropropoxy)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide has a molecular weight of 351.92 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropoxy)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 115988224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).