N-[2-(chloromethyl)phenyl]-N-methylmethanesulfonamide;deuterioethane;N-[2-(hydroxymethyl)phenyl]-N-methylmethanesulfonamide;thionyl dichloride

C20H31Cl3N2O6S3 — CID 159840645

IUPACN-[2-(chloromethyl)phenyl]-N-methylmethanesulfonamide;deuterioethane;N-[2-(hydroxymethyl)phenyl]-N-methylmethanesulfonamide;thionyl dichloride
SMILESCN(c1ccccc1CCl)S(C)(=O)=O.CN(c1ccccc1CO)S(C)(=O)=O.O=S(Cl)Cl.[2H]CC
InChIInChI=1S/C9H12ClNO2S.C9H13NO3S.C2H6.Cl2OS/c1-11(14(2,12)13)9-6-4-3-5-8(9)7-10;1-10(14(2,12)13)9-6-4-3-5-8(9)7-11;1-2;1-4(2)3/h3-6H,7H2,1-2H3;3-6,11H,7H2,1-2H3;1-2H3;/i;;1D;
InChIKeyNOQBYPREKGSQSY-XZVVQQHRSA-N
MW599.04 g/mol
LogP4.46
Rot. Bonds6

About N-[2-(chloromethyl)phenyl]-N-methylmethanesulfonamide;deuterioethane;N-[2-(hydroxymethyl)phenyl]-N-methylmethanesulfonamide;thionyl dichloride

N-[2-(chloromethyl)phenyl]-N-methylmethanesulfonamide;deuterioethane;N-[2-(hydroxymethyl)phenyl]-N-methylmethanesulfonamide;thionyl dichloride (PubChem CID 159840645) has the molecular formula C20H31Cl3N2O6S3 and a molecular weight of 599.04 g/mol. Its IUPAC name is N-[2-(chloromethyl)phenyl]-N-methylmethanesulfonamide;deuterioethane;N-[2-(hydroxymethyl)phenyl]-N-methylmethanesulfonamide;thionyl dichloride.

Molecular Properties

Compound NameN-[2-(chloromethyl)phenyl]-N-methylmethanesulfonamide;deuterioethane;N-[2-(hydroxymethyl)phenyl]-N-methylmethanesulfonamide;thionyl dichloride
PubChem CID159840645
Molecular FormulaC20H31Cl3N2O6S3
Molecular Weight599.04 g/mol
Exact Mass597.05
IUPAC NameN-[2-(chloromethyl)phenyl]-N-methylmethanesulfonamide;deuterioethane;N-[2-(hydroxymethyl)phenyl]-N-methylmethanesulfonamide;thionyl dichloride
SMILESCN(c1ccccc1CCl)S(C)(=O)=O.CN(c1ccccc1CO)S(C)(=O)=O.O=S(Cl)Cl.[2H]CC
InChIInChI=1S/C9H12ClNO2S.C9H13NO3S.C2H6.Cl2OS/c1-11(14(2,12)13)9-6-4-3-5-8(9)7-10;1-10(14(2,12)13)9-6-4-3-5-8(9)7-11;1-2;1-4(2)3/h3-6H,7H2,1-2H3;3-6,11H,7H2,1-2H3;1-2H3;/i;;1D;
InChIKeyNOQBYPREKGSQSY-XZVVQQHRSA-N
XLogP4.46
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.04
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-(hydroxymethyl)phenyl]-methylsulfonylcarbamic acid
CID 89479786
N-[2-(chloromethyl)-3-methylphenyl]-N-methylmethanesulfonamide
CID 14368487
[2-[methyl(methylsulfonyl)amino]phenyl]methyl-triphenylphosphanium bromide
CID 25179010
2-(chloromethyl)-N-methyl-N-propan-2-ylaniline
CID 28946352
2-chloro-N-[2-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 166403944
N-methyl-N-[2-(pyrrolidin-2-ylmethyl)phenyl]methanesulfonamide
CID 117424887
[2-(hydroxymethyl)phenyl]-methylcarbamic acid
CID 18370050
[2-[methyl(2-methylpropyl)amino]phenyl]methanol
CID 10130329
1-[2-(hydroxymethyl)-N-sulfinatoanilino]-2-methylbenzene
CID 91237138
[2-[bis(2-methylpropyl)amino]phenyl]methanol
CID 61378074
N-(2-methoxyphenyl)-N-methylmethanesulfonamide
CID 61061885
N-(2-ethylsulfanylphenyl)-N-methylmethanesulfonamide
CID 152606349

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)phenyl]-N-methylmethanesulfonamide;deuterioethane;N-[2-(hydroxymethyl)phenyl]-N-methylmethanesulfonamide;thionyl dichloride?
The IUPAC name of N-[2-(chloromethyl)phenyl]-N-methylmethanesulfonamide;deuterioethane;N-[2-(hydroxymethyl)phenyl]-N-methylmethanesulfonamide;thionyl dichloride (CID 159840645) is N-[2-(chloromethyl)phenyl]-N-methylmethanesulfonamide;deuterioethane;N-[2-(hydroxymethyl)phenyl]-N-methylmethanesulfonamide;thionyl dichloride.
What is the SMILES notation for N-[2-(chloromethyl)phenyl]-N-methylmethanesulfonamide;deuterioethane;N-[2-(hydroxymethyl)phenyl]-N-methylmethanesulfonamide;thionyl dichloride?
The canonical SMILES for N-[2-(chloromethyl)phenyl]-N-methylmethanesulfonamide;deuterioethane;N-[2-(hydroxymethyl)phenyl]-N-methylmethanesulfonamide;thionyl dichloride is CN(c1ccccc1CCl)S(C)(=O)=O.CN(c1ccccc1CO)S(C)(=O)=O.O=S(Cl)Cl.[2H]CC.
What is the InChIKey of N-[2-(chloromethyl)phenyl]-N-methylmethanesulfonamide;deuterioethane;N-[2-(hydroxymethyl)phenyl]-N-methylmethanesulfonamide;thionyl dichloride?
The InChIKey is NOQBYPREKGSQSY-XZVVQQHRSA-N. The full InChI is InChI=1S/C9H12ClNO2S.C9H13NO3S.C2H6.Cl2OS/c1-11(14(2,12)13)9-6-4-3-5-8(9)7-10;1-10(14(2,12)13)9-6-4-3-5-8(9)7-11;1-2;1-4(2)3/h3-6H,7H2,1-2H3;3-6,11H,7H2,1-2H3;1-2H3;/i;;1D;.
What are the key properties of N-[2-(chloromethyl)phenyl]-N-methylmethanesulfonamide;deuterioethane;N-[2-(hydroxymethyl)phenyl]-N-methylmethanesulfonamide;thionyl dichloride?
N-[2-(chloromethyl)phenyl]-N-methylmethanesulfonamide;deuterioethane;N-[2-(hydroxymethyl)phenyl]-N-methylmethanesulfonamide;thionyl dichloride has a molecular weight of 599.04 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)phenyl]-N-methylmethanesulfonamide;deuterioethane;N-[2-(hydroxymethyl)phenyl]-N-methylmethanesulfonamide;thionyl dichloride is sourced from PubChem (CID 159840645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).