3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide

C12H18ClNO4S2 — CID 43654382

IUPAC3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide
SMILESCC(NS(=O)(=O)CCCCl)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H18ClNO4S2/c1-10(14-20(17,18)9-3-8-13)11-4-6-12(7-5-11)19(2,15)16/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyYHDHEESVJCYGDT-UHFFFAOYSA-N
MW339.87 g/mol
LogP1.70
Rot. Bonds7

About 3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide

3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide (PubChem CID 43654382) has the molecular formula C12H18ClNO4S2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide
PubChem CID43654382
Molecular FormulaC12H18ClNO4S2
Molecular Weight339.87 g/mol
Exact Mass339.04
IUPAC Name3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide
SMILESCC(NS(=O)(=O)CCCCl)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H18ClNO4S2/c1-10(14-20(17,18)9-3-8-13)11-4-6-12(7-5-11)19(2,15)16/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyYHDHEESVJCYGDT-UHFFFAOYSA-N
XLogP1.70
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]ethanesulfonamide
CID 94211223
N-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide
CID 60958604
4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide
CID 114009928
3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide
CID 107858598
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-chloropropane-1-sulfonamide
CID 54877751
3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1-sulfonamide
CID 60959785
2-chloro-N-[(1S)-1-pyridin-4-ylethyl]ethanesulfonamide
CID 107858762
2-chloro-N-(1-pyridin-4-ylethyl)ethanesulfonamide
CID 107650505
1-cyclohexyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]methanesulfonamide
CID 95733842
4-butan-2-yl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 51249409
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chlorobutane-1-sulfonamide
CID 116815789
N-[(1S)-1-(4-propylphenyl)ethyl]butane-1-sulfonamide
CID 26001989

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide (CID 43654382) is 3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide is CC(NS(=O)(=O)CCCCl)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide?
The InChIKey is YHDHEESVJCYGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4S2/c1-10(14-20(17,18)9-3-8-13)11-4-6-12(7-5-11)19(2,15)16/h4-7,10,14H,3,8-9H2,1-2H3.
What are the key properties of 3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide?
3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide has a molecular weight of 339.87 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 43654382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).