2-[(2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide

C12H18ClNO3S — CID 65012785

IUPAC2-[(2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide
SMILESCC(C)C(COc1ccccc1Cl)CS(N)(=O)=O
InChIInChI=1S/C12H18ClNO3S/c1-9(2)10(8-18(14,15)16)7-17-12-6-4-3-5-11(12)13/h3-6,9-10H,7-8H2,1-2H3,(H2,14,15,16)
InChIKeySQSXYTXZRAXMQH-UHFFFAOYSA-N
MW291.80 g/mol
LogP2.28
Rot. Bonds6

About 2-[(2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide

2-[(2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide (PubChem CID 65012785) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is 2-[(2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound Name2-[(2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide
PubChem CID65012785
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC Name2-[(2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide
SMILESCC(C)C(COc1ccccc1Cl)CS(N)(=O)=O
InChIInChI=1S/C12H18ClNO3S/c1-9(2)10(8-18(14,15)16)7-17-12-6-4-3-5-11(12)13/h3-6,9-10H,7-8H2,1-2H3,(H2,14,15,16)
InChIKeySQSXYTXZRAXMQH-UHFFFAOYSA-N
XLogP2.28
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 65012378
2-[(2,3-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 65012531
methyl 2-[3-methyl-2-(sulfamoylmethyl)butoxy]benzoate
CID 65011800
2-[(2-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013184
(2R)-1-(2-chlorophenoxy)-3-methylbutan-2-amine
CID 39109828
(2S)-1-(2-chlorophenoxy)propan-2-amine
CID 42221597
2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 65011633
2-amino-3-(2-chlorophenoxy)propane-1,1-diol
CID 156554315
2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 103013091
(2S)-1-(2-chlorophenoxy)-3-[(2-chlorophenyl)methylsulfonyl]propan-2-ol
CID 40562244
[(2S)-1-(2-chlorophenoxy)propan-2-yl]boronic acid
CID 124673132
1-(2-chlorophenoxy)-4-methoxybutan-2-amine
CID 117236727

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide?
The IUPAC name of 2-[(2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide (CID 65012785) is 2-[(2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide.
What is the SMILES notation for 2-[(2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide?
The canonical SMILES for 2-[(2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide is CC(C)C(COc1ccccc1Cl)CS(N)(=O)=O.
What is the InChIKey of 2-[(2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide?
The InChIKey is SQSXYTXZRAXMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S/c1-9(2)10(8-18(14,15)16)7-17-12-6-4-3-5-11(12)13/h3-6,9-10H,7-8H2,1-2H3,(H2,14,15,16).
What are the key properties of 2-[(2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide?
2-[(2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide has a molecular weight of 291.80 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 65012785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).