3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide

C12H18ClNO2S — CID 107858598

IUPAC3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide
SMILESCc1cccc([C@@H](C)NS(=O)(=O)CCCCl)c1
InChIInChI=1S/C12H18ClNO2S/c1-10-5-3-6-12(9-10)11(2)14-17(15,16)8-4-7-13/h3,5-6,9,11,14H,4,7-8H2,1-2H3/t11-/m1/s1
InChIKeyLVGIHMQCAOMULI-LLVKDONJSA-N
MW275.80 g/mol
LogP2.60
Rot. Bonds6

About 3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide

3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide (PubChem CID 107858598) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide
PubChem CID107858598
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide
SMILESCc1cccc([C@@H](C)NS(=O)(=O)CCCCl)c1
InChIInChI=1S/C12H18ClNO2S/c1-10-5-3-6-12(9-10)11(2)14-17(15,16)8-4-7-13/h3,5-6,9,11,14H,4,7-8H2,1-2H3/t11-/m1/s1
InChIKeyLVGIHMQCAOMULI-LLVKDONJSA-N
XLogP2.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide
CID 107858599
2-chloro-N-[(1R)-1-(3-fluorophenyl)ethyl]ethanesulfonamide
CID 107858739
3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propane-1-sulfonamide
CID 54877728
N-[(1R)-1-(3-bromophenyl)ethyl]-2-chloroethanesulfonamide
CID 107858584
N-[(1S)-1-(3-methylphenyl)ethyl]methanesulfonamide
CID 81360320
N-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide
CID 60958604
2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]ethanesulfonamide
CID 107651305
3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide
CID 43654382
N-[1-(3-methoxyphenyl)ethyl]butane-1-sulfonamide
CID 22201304
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-chloropropane-1-sulfonamide
CID 54877751
4-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1-sulfonamide
CID 114009928
1-(3-methylphenyl)-N-[(1S)-1-phenylethyl]methanesulfonamide
CID 27210154

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide (CID 107858598) is 3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide is Cc1cccc([C@@H](C)NS(=O)(=O)CCCCl)c1.
What is the InChIKey of 3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide?
The InChIKey is LVGIHMQCAOMULI-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-10-5-3-6-12(9-10)11(2)14-17(15,16)8-4-7-13/h3,5-6,9,11,14H,4,7-8H2,1-2H3/t11-/m1/s1.
What are the key properties of 3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide?
3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide has a molecular weight of 275.80 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 107858598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).