3-chloro-2-methyl-N-(2-phenylethyl)propane-1-sulfonamide

C12H18ClNO2S — CID 79585541

IUPAC3-chloro-2-methyl-N-(2-phenylethyl)propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NCCc1ccccc1
InChIInChI=1S/C12H18ClNO2S/c1-11(9-13)10-17(15,16)14-8-7-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3
InChIKeyBDEGJKQLUQTUCG-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.02
Rot. Bonds7

About 3-chloro-2-methyl-N-(2-phenylethyl)propane-1-sulfonamide

3-chloro-2-methyl-N-(2-phenylethyl)propane-1-sulfonamide (PubChem CID 79585541) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(2-phenylethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(2-phenylethyl)propane-1-sulfonamide
PubChem CID79585541
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name3-chloro-2-methyl-N-(2-phenylethyl)propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NCCc1ccccc1
InChIInChI=1S/C12H18ClNO2S/c1-11(9-13)10-17(15,16)14-8-7-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3
InChIKeyBDEGJKQLUQTUCG-UHFFFAOYSA-N
XLogP2.02
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.02
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-N-[2-(3,5-difluorophenyl)ethyl]-2-methylpropane-1-sulfonamide
CID 79586151
N-(1-chloropropan-2-yl)-2-phenylethanesulfonamide
CID 80688482
3-chloro-N-[(3-fluorophenyl)methyl]-2-methylpropane-1-sulfonamide
CID 79586262
N-(2-phenylethyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106060179
3-chloro-N-[(3-methoxyphenyl)methyl]-2-methylpropane-1-sulfonamide
CID 79585629
N-[2-(4-methylphenyl)ethyl]-1-phenylmethanesulfonamide
CID 110787220
1-chloro-N-(2-phenylethyl)propan-2-amine
CID 65025735
methyl 2-(2-phenylethylsulfamoyl)acetate
CID 121221492
3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide
CID 107863620
3-chloro-2-methyl-N-(3-methyl-1-phenylbutyl)propane-1-sulfonamide
CID 79586380
4-[[(3-chloro-2-methylpropyl)sulfonylamino]methyl]benzenesulfonamide
CID 79580119
3-chloro-N-(2-cyclopropylethyl)-2-methylpropane-1-sulfonamide
CID 79588548

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(2-phenylethyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-(2-phenylethyl)propane-1-sulfonamide (CID 79585541) is 3-chloro-2-methyl-N-(2-phenylethyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-(2-phenylethyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-(2-phenylethyl)propane-1-sulfonamide is CC(CCl)CS(=O)(=O)NCCc1ccccc1.
What is the InChIKey of 3-chloro-2-methyl-N-(2-phenylethyl)propane-1-sulfonamide?
The InChIKey is BDEGJKQLUQTUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-11(9-13)10-17(15,16)14-8-7-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3.
What are the key properties of 3-chloro-2-methyl-N-(2-phenylethyl)propane-1-sulfonamide?
3-chloro-2-methyl-N-(2-phenylethyl)propane-1-sulfonamide has a molecular weight of 275.80 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(2-phenylethyl)propane-1-sulfonamide is sourced from PubChem (CID 79585541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).