2-chloro-N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide

C12H18ClNO3S — CID 107651567

IUPAC2-chloro-N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide
SMILESCC(C)COc1cccc(NS(=O)(=O)CCCl)c1
InChIInChI=1S/C12H18ClNO3S/c1-10(2)9-17-12-5-3-4-11(8-12)14-18(15,16)7-6-13/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyQQSKFJAGOIRDPL-UHFFFAOYSA-N
MW291.80 g/mol
LogP2.70
Rot. Bonds7

About 2-chloro-N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide

2-chloro-N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide (PubChem CID 107651567) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is 2-chloro-N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide
PubChem CID107651567
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC Name2-chloro-N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide
SMILESCC(C)COc1cccc(NS(=O)(=O)CCCl)c1
InChIInChI=1S/C12H18ClNO3S/c1-10(2)9-17-12-5-3-4-11(8-12)14-18(15,16)7-6-13/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyQQSKFJAGOIRDPL-UHFFFAOYSA-N
XLogP2.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 52.70
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-[3-(2-methylpropoxy)phenyl]ethanesulfonamide
CID 61062339
2-chloro-N-(3-propoxyphenyl)ethanesulfonamide
CID 107651359
2-[[3-(2-methylpropoxy)phenyl]sulfamoyl]acetic acid
CID 54867388
2-chloro-N-[3-(cyanomethoxy)phenyl]ethanesulfonamide
CID 107651420
[3-(2-methylpropoxy)phenyl]hydrazine
CID 55281229
3-(2-methylpropoxy)-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64629546
N-[3-(2-methylpropoxy)phenyl]acetamide
CID 23343374
1,3-bis[3-(2-methylpropoxy)phenyl]urea
CID 17170442
3-amino-N-(3-ethoxyphenyl)propane-1-sulfonamide
CID 54967740
4-(2-methylpropoxy)-N-[3-(2-methylpropoxy)phenyl]benzamide
CID 17079614
N-[3-(cyanomethoxy)phenyl]-2-propan-2-yloxyethanesulfonamide
CID 79594030
2-chloro-N-[3-(hydroxymethyl)phenyl]ethanesulfonamide
CID 107651406

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide?
The IUPAC name of 2-chloro-N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide (CID 107651567) is 2-chloro-N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide?
The canonical SMILES for 2-chloro-N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide is CC(C)COc1cccc(NS(=O)(=O)CCCl)c1.
What is the InChIKey of 2-chloro-N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide?
The InChIKey is QQSKFJAGOIRDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S/c1-10(2)9-17-12-5-3-4-11(8-12)14-18(15,16)7-6-13/h3-5,8,10,14H,6-7,9H2,1-2H3.
What are the key properties of 2-chloro-N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide?
2-chloro-N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide has a molecular weight of 291.80 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide is sourced from PubChem (CID 107651567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).