N-[2-chloro-6-(2-methoxy-1-propan-2-ylsulfanylethyl)phenyl]-4-methylbenzenesulfonamide

C19H24ClNO3S2 — CID 135051824

IUPACN-[2-chloro-6-(2-methoxy-1-propan-2-ylsulfanylethyl)phenyl]-4-methylbenzenesulfonamide
SMILESCOCC(SC(C)C)c1cccc(Cl)c1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H24ClNO3S2/c1-13(2)25-18(12-24-4)16-6-5-7-17(20)19(16)21-26(22,23)15-10-8-14(3)9-11-15/h5-11,13,18,21H,12H2,1-4H3
InChIKeyQUBNFOPHENKLDZ-UHFFFAOYSA-N
MW413.99 g/mol
LogP5.28
Rot. Bonds8

About N-[2-chloro-6-(2-methoxy-1-propan-2-ylsulfanylethyl)phenyl]-4-methylbenzenesulfonamide

N-[2-chloro-6-(2-methoxy-1-propan-2-ylsulfanylethyl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 135051824) has the molecular formula C19H24ClNO3S2 and a molecular weight of 413.99 g/mol. Its IUPAC name is N-[2-chloro-6-(2-methoxy-1-propan-2-ylsulfanylethyl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-6-(2-methoxy-1-propan-2-ylsulfanylethyl)phenyl]-4-methylbenzenesulfonamide
PubChem CID135051824
Molecular FormulaC19H24ClNO3S2
Molecular Weight413.99 g/mol
Exact Mass413.09
IUPAC NameN-[2-chloro-6-(2-methoxy-1-propan-2-ylsulfanylethyl)phenyl]-4-methylbenzenesulfonamide
SMILESCOCC(SC(C)C)c1cccc(Cl)c1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H24ClNO3S2/c1-13(2)25-18(12-24-4)16-6-5-7-17(20)19(16)21-26(22,23)15-10-8-14(3)9-11-15/h5-11,13,18,21H,12H2,1-4H3
InChIKeyQUBNFOPHENKLDZ-UHFFFAOYSA-N
XLogP5.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.99
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-methoxy-1-propan-2-ylsulfanylethyl)-6-methylphenyl]-4-methylbenzenesulfonamide
CID 135051740
N-(2-chloro-6-methylphenyl)-4-methylbenzenesulfonamide
CID 19256835
methyl 3-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 169373285
4-methyl-N-(2-methyl-6-propan-2-ylphenyl)benzenesulfonamide
CID 2804542
N-(3-chloro-2-ethoxyphenyl)-4-methylbenzenesulfonamide
CID 169370534
N-(2-chloro-6-methylphenyl)-4-hydrazinylbenzenesulfonamide
CID 66255534
methyl 2,4-dichloro-3-[(4-methylphenyl)sulfonylamino]benzoate
CID 169371636
3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-(2-methyl-6-propan-2-ylphenyl)benzamide
CID 38015649
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
2-chloro-N-(1-methoxypropan-2-yl)-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 18161222
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596471
N-(2,6-dichlorophenyl)-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 19062806

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(2-methoxy-1-propan-2-ylsulfanylethyl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-chloro-6-(2-methoxy-1-propan-2-ylsulfanylethyl)phenyl]-4-methylbenzenesulfonamide (CID 135051824) is N-[2-chloro-6-(2-methoxy-1-propan-2-ylsulfanylethyl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-6-(2-methoxy-1-propan-2-ylsulfanylethyl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-chloro-6-(2-methoxy-1-propan-2-ylsulfanylethyl)phenyl]-4-methylbenzenesulfonamide is COCC(SC(C)C)c1cccc(Cl)c1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-chloro-6-(2-methoxy-1-propan-2-ylsulfanylethyl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is QUBNFOPHENKLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO3S2/c1-13(2)25-18(12-24-4)16-6-5-7-17(20)19(16)21-26(22,23)15-10-8-14(3)9-11-15/h5-11,13,18,21H,12H2,1-4H3.
What are the key properties of N-[2-chloro-6-(2-methoxy-1-propan-2-ylsulfanylethyl)phenyl]-4-methylbenzenesulfonamide?
N-[2-chloro-6-(2-methoxy-1-propan-2-ylsulfanylethyl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 413.99 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(2-methoxy-1-propan-2-ylsulfanylethyl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135051824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).