3-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-1-sulfonamide

C14H22ClNO3S — CID 79585240

IUPAC3-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-1-sulfonamide
SMILESCOc1ccccc1CC(C)NS(=O)(=O)CC(C)CCl
InChIInChI=1S/C14H22ClNO3S/c1-11(9-15)10-20(17,18)16-12(2)8-13-6-4-5-7-14(13)19-3/h4-7,11-12,16H,8-10H2,1-3H3
InChIKeyDUMGJCKHMIFFPL-UHFFFAOYSA-N
MW319.85 g/mol
LogP2.42
Rot. Bonds8

About 3-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-1-sulfonamide

3-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-1-sulfonamide (PubChem CID 79585240) has the molecular formula C14H22ClNO3S and a molecular weight of 319.85 g/mol. Its IUPAC name is 3-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-1-sulfonamide
PubChem CID79585240
Molecular FormulaC14H22ClNO3S
Molecular Weight319.85 g/mol
Exact Mass319.10
IUPAC Name3-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-1-sulfonamide
SMILESCOc1ccccc1CC(C)NS(=O)(=O)CC(C)CCl
InChIInChI=1S/C14H22ClNO3S/c1-11(9-15)10-20(17,18)16-12(2)8-13-6-4-5-7-14(13)19-3/h4-7,11-12,16H,8-10H2,1-3H3
InChIKeyDUMGJCKHMIFFPL-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.85
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-methoxyphenyl)propan-2-yl]ethanesulfonamide
CID 47070223
N-[1-(2-methoxyphenyl)propan-2-yl]propane-1-sulfonamide
CID 47071877
3-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]propanamide
CID 54867469
4-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]butanamide
CID 63307948
3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide
CID 107863620
1-(2-methoxyphenyl)propan-2-ylurea
CID 21433825
N-[1-(2-methoxyphenyl)propan-2-yl]pentan-1-amine
CID 43757590
methyl (2S)-2-[1-(2-methoxyphenyl)propan-2-ylamino]propanoate
CID 43786749
1-(2-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-2-amine
CID 62473638
1-(2-methoxyphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]propan-2-amine
CID 119165186
1-[2-(chloromethyl)butyl]-2-methoxybenzene
CID 66035902
2-[1-(2-methoxyphenyl)propan-2-ylamino]ethanol
CID 18627851

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-1-sulfonamide (CID 79585240) is 3-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-1-sulfonamide is COc1ccccc1CC(C)NS(=O)(=O)CC(C)CCl.
What is the InChIKey of 3-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-1-sulfonamide?
The InChIKey is DUMGJCKHMIFFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3S/c1-11(9-15)10-20(17,18)16-12(2)8-13-6-4-5-7-14(13)19-3/h4-7,11-12,16H,8-10H2,1-3H3.
What are the key properties of 3-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-1-sulfonamide?
3-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-1-sulfonamide has a molecular weight of 319.85 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 79585240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).