N-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide

C17H20Cl2N2O2S — CID 70939425

IUPACN-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)Nc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H20Cl2N2O2S/c1-17(2,3)24(22,23)21-13-6-4-12(5-7-13)11-20-14-8-9-15(18)16(19)10-14/h4-10,20-21H,11H2,1-3H3
InChIKeyIAJRRTCDRMZOFK-UHFFFAOYSA-N
MW387.33 g/mol
LogP5.15
Rot. Bonds5

About N-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide

N-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 70939425) has the molecular formula C17H20Cl2N2O2S and a molecular weight of 387.33 g/mol. Its IUPAC name is N-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
PubChem CID70939425
Molecular FormulaC17H20Cl2N2O2S
Molecular Weight387.33 g/mol
Exact Mass386.06
IUPAC NameN-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)Nc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H20Cl2N2O2S/c1-17(2,3)24(22,23)21-13-6-4-12(5-7-13)11-20-14-8-9-15(18)16(19)10-14/h4-10,20-21H,11H2,1-3H3
InChIKeyIAJRRTCDRMZOFK-UHFFFAOYSA-N
XLogP5.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.33
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(2,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939392
N-[4-[(4-ethylanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70938934
N-[4-[(3-fluoroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939384
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
N-[4-(ethylaminomethyl)phenyl]-2-methylpropane-2-sulfonamide
CID 106911292
4-[(3,4-dichloroanilino)methyl]benzamide
CID 28577960
N-(2-tert-butylsulfonylethyl)-3,4-dichloroaniline
CID 106723040
N-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide
CID 114296474
N-[4-[(4-cyclopentyloxy-3-ethylanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939912
N-[4-[[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 118376615
N-[(3,4-dichlorophenyl)methyl]-6-methylsulfonylpyridin-3-amine
CID 43675178
4-[[4-(tert-butylsulfonylamino)phenyl]methylamino]-N-cyclohexylbenzenesulfonamide
CID 70939913

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide (CID 70939425) is N-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)Nc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is IAJRRTCDRMZOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O2S/c1-17(2,3)24(22,23)21-13-6-4-12(5-7-13)11-20-14-8-9-15(18)16(19)10-14/h4-10,20-21H,11H2,1-3H3.
What are the key properties of N-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide?
N-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 387.33 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 70939425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).