4-chloro-N-[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]benzenesulfonamide

C17H20ClNO3S2 — CID 21178372

IUPAC4-chloro-N-[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]benzenesulfonamide
SMILESCSc1ccc(OCC(C)(C)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H20ClNO3S2/c1-17(2,12-22-14-6-8-15(23-3)9-7-14)19-24(20,21)16-10-4-13(18)5-11-16/h4-11,19H,12H2,1-3H3
InChIKeyCVUPLUHVBJOOGP-UHFFFAOYSA-N
MW385.94 g/mol
LogP4.20
Rot. Bonds7

About 4-chloro-N-[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]benzenesulfonamide

4-chloro-N-[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]benzenesulfonamide (PubChem CID 21178372) has the molecular formula C17H20ClNO3S2 and a molecular weight of 385.94 g/mol. Its IUPAC name is 4-chloro-N-[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]benzenesulfonamide
PubChem CID21178372
Molecular FormulaC17H20ClNO3S2
Molecular Weight385.94 g/mol
Exact Mass385.06
IUPAC Name4-chloro-N-[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]benzenesulfonamide
SMILESCSc1ccc(OCC(C)(C)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H20ClNO3S2/c1-17(2,12-22-14-6-8-15(23-3)9-7-14)19-24(20,21)16-10-4-13(18)5-11-16/h4-11,19H,12H2,1-3H3
InChIKeyCVUPLUHVBJOOGP-UHFFFAOYSA-N
XLogP4.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 841727
N-(1-bromo-2-methylpropan-2-yl)-4-chlorobenzenesulfonamide
CID 114298498
N-[2-methyl-1-(4-nitrophenoxy)propan-2-yl]benzenesulfonamide
CID 21178376
4-ethoxy-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 39372744
4-ethoxy-N-(4-methylsulfanylphenyl)benzenesulfonamide
CID 8860403
(4-methylsulfanylphenyl)methyl 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 7738966
N-(1-amino-2-methylpropan-2-yl)-4-ethoxybenzenesulfonamide;hydrochloride
CID 119975728
dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate
CID 66921686
4-chloro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzenesulfonamide
CID 31113443
4-chloro-N-[2-(4-chlorophenyl)propan-2-yl]benzenesulfonamide
CID 110440463
N-(1-methoxy-2-methylpropan-2-yl)-4-methylbenzenesulfonamide
CID 869818
2-[4-(tert-butylsulfamoyl)phenoxy]acetate
CID 7321312

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]benzenesulfonamide (CID 21178372) is 4-chloro-N-[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]benzenesulfonamide is CSc1ccc(OCC(C)(C)NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]benzenesulfonamide?
The InChIKey is CVUPLUHVBJOOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3S2/c1-17(2,12-22-14-6-8-15(23-3)9-7-14)19-24(20,21)16-10-4-13(18)5-11-16/h4-11,19H,12H2,1-3H3.
What are the key properties of 4-chloro-N-[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]benzenesulfonamide?
4-chloro-N-[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]benzenesulfonamide has a molecular weight of 385.94 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 21178372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).