N-(4-chloro-3-methylphenyl)-N-methylsulfonylmethanesulfonamide;ethane

C11H18ClNO4S2 — CID 159446047

IUPACN-(4-chloro-3-methylphenyl)-N-methylsulfonylmethanesulfonamide;ethane
SMILESCC.Cc1cc(N(S(C)(=O)=O)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C9H12ClNO4S2.C2H6/c1-7-6-8(4-5-9(7)10)11(16(2,12)13)17(3,14)15;1-2/h4-6H,1-3H3;1-2H3
InChIKeyLSTVNXVLJAPYIL-UHFFFAOYSA-N
MW327.86 g/mol
LogP2.40
Rot. Bonds3

About N-(4-chloro-3-methylphenyl)-N-methylsulfonylmethanesulfonamide;ethane

N-(4-chloro-3-methylphenyl)-N-methylsulfonylmethanesulfonamide;ethane (PubChem CID 159446047) has the molecular formula C11H18ClNO4S2 and a molecular weight of 327.86 g/mol. Its IUPAC name is N-(4-chloro-3-methylphenyl)-N-methylsulfonylmethanesulfonamide;ethane.

Molecular Properties

Compound NameN-(4-chloro-3-methylphenyl)-N-methylsulfonylmethanesulfonamide;ethane
PubChem CID159446047
Molecular FormulaC11H18ClNO4S2
Molecular Weight327.86 g/mol
Exact Mass327.04
IUPAC NameN-(4-chloro-3-methylphenyl)-N-methylsulfonylmethanesulfonamide;ethane
SMILESCC.Cc1cc(N(S(C)(=O)=O)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C9H12ClNO4S2.C2H6/c1-7-6-8(4-5-9(7)10)11(16(2,12)13)17(3,14)15;1-2/h4-6H,1-3H3;1-2H3
InChIKeyLSTVNXVLJAPYIL-UHFFFAOYSA-N
XLogP2.40
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-3-methylphenyl)-N-oxidohydroxylamine
CID 163146567
2-(4-chloro-N-ethylsulfonyl-3-methylanilino)propanoyl chloride
CID 50895815
1-chloro-4-(chloromethylsulfonyl)-2-methylbenzene
CID 117036669
N-(3,4-dichlorophenyl)-N-methylsulfonylpropanamide
CID 124927747
4-chloro-N-[4-(dimethylamino)phenyl]-3-methylbenzenesulfonamide
CID 113098713
N-(4-chloro-3-methylphenyl)-N-(2-hydrazinyl-2-oxoethyl)ethanesulfonamide
CID 50895813
N-(4-tert-butylphenyl)-N-methylsulfonylmethanesulfonamide
CID 59354795
2-(4-chloro-3-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50895535
2-(4-chloro-N-(2,5-dichlorophenyl)sulfonyl-3-methylanilino)acetyl chloride
CID 50895573
2-(4-chloro-N-(3,4-dichlorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895432
(4-chloro-3-methylphenyl)methyl methanesulfonate
CID 130140926
4-chloro-N,3-dimethylbenzenesulfonamide
CID 50876568

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methylphenyl)-N-methylsulfonylmethanesulfonamide;ethane?
The IUPAC name of N-(4-chloro-3-methylphenyl)-N-methylsulfonylmethanesulfonamide;ethane (CID 159446047) is N-(4-chloro-3-methylphenyl)-N-methylsulfonylmethanesulfonamide;ethane.
What is the SMILES notation for N-(4-chloro-3-methylphenyl)-N-methylsulfonylmethanesulfonamide;ethane?
The canonical SMILES for N-(4-chloro-3-methylphenyl)-N-methylsulfonylmethanesulfonamide;ethane is CC.Cc1cc(N(S(C)(=O)=O)S(C)(=O)=O)ccc1Cl.
What is the InChIKey of N-(4-chloro-3-methylphenyl)-N-methylsulfonylmethanesulfonamide;ethane?
The InChIKey is LSTVNXVLJAPYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO4S2.C2H6/c1-7-6-8(4-5-9(7)10)11(16(2,12)13)17(3,14)15;1-2/h4-6H,1-3H3;1-2H3.
What are the key properties of N-(4-chloro-3-methylphenyl)-N-methylsulfonylmethanesulfonamide;ethane?
N-(4-chloro-3-methylphenyl)-N-methylsulfonylmethanesulfonamide;ethane has a molecular weight of 327.86 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methylphenyl)-N-methylsulfonylmethanesulfonamide;ethane is sourced from PubChem (CID 159446047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).