N-(1-chloro-2-methylpropan-2-yl)-2,4-bis(methylsulfonyl)aniline

C12H18ClNO4S2 — CID 65027570

IUPACN-(1-chloro-2-methylpropan-2-yl)-2,4-bis(methylsulfonyl)aniline
SMILESCC(C)(CCl)Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O
InChIInChI=1S/C12H18ClNO4S2/c1-12(2,8-13)14-10-6-5-9(19(3,15)16)7-11(10)20(4,17)18/h5-7,14H,8H2,1-4H3
InChIKeyWPXJMKVPJXSLGQ-UHFFFAOYSA-N
MW339.87 g/mol
LogP1.92
Rot. Bonds5

About N-(1-chloro-2-methylpropan-2-yl)-2,4-bis(methylsulfonyl)aniline

N-(1-chloro-2-methylpropan-2-yl)-2,4-bis(methylsulfonyl)aniline (PubChem CID 65027570) has the molecular formula C12H18ClNO4S2 and a molecular weight of 339.87 g/mol. Its IUPAC name is N-(1-chloro-2-methylpropan-2-yl)-2,4-bis(methylsulfonyl)aniline.

Molecular Properties

Compound NameN-(1-chloro-2-methylpropan-2-yl)-2,4-bis(methylsulfonyl)aniline
PubChem CID65027570
Molecular FormulaC12H18ClNO4S2
Molecular Weight339.87 g/mol
Exact Mass339.04
IUPAC NameN-(1-chloro-2-methylpropan-2-yl)-2,4-bis(methylsulfonyl)aniline
SMILESCC(C)(CCl)Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O
InChIInChI=1S/C12H18ClNO4S2/c1-12(2,8-13)14-10-6-5-9(19(3,15)16)7-11(10)20(4,17)18/h5-7,14H,8H2,1-4H3
InChIKeyWPXJMKVPJXSLGQ-UHFFFAOYSA-N
XLogP1.92
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1-chloro-2-methylpropan-2-yl)-2,4-bis(methylsulfonyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine
CID 78954539
N-[[1-(chloromethyl)cyclopropyl]methyl]-2,4-bis(methylsulfonyl)aniline
CID 115455744
(2S)-2-[2,4-bis(methylsulfonyl)anilino]-3,3-dimethylbutan-1-ol
CID 96504192
N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 51271206
N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 133292918
(2S)-1-[2,4-bis(methylsulfonyl)anilino]-4-(dimethylamino)-2-methylbutan-2-ol
CID 99788390
5-[2,4-bis(methylsulfonyl)anilino]pentanenitrile
CID 133299706
2-(ethylamino)-5-methylsulfonylbenzenesulfonamide
CID 61036669
N-(3-ethylphenyl)-2,4-bis(methylsulfonyl)aniline
CID 51291343
N'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine
CID 42927019
(2R)-2-[2,4-bis(methylsulfonyl)anilino]-4-methylpentanoic acid
CID 122049106
N-(1-chloro-2-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 65032315

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-methylpropan-2-yl)-2,4-bis(methylsulfonyl)aniline?
The IUPAC name of N-(1-chloro-2-methylpropan-2-yl)-2,4-bis(methylsulfonyl)aniline (CID 65027570) is N-(1-chloro-2-methylpropan-2-yl)-2,4-bis(methylsulfonyl)aniline.
What is the SMILES notation for N-(1-chloro-2-methylpropan-2-yl)-2,4-bis(methylsulfonyl)aniline?
The canonical SMILES for N-(1-chloro-2-methylpropan-2-yl)-2,4-bis(methylsulfonyl)aniline is CC(C)(CCl)Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O.
What is the InChIKey of N-(1-chloro-2-methylpropan-2-yl)-2,4-bis(methylsulfonyl)aniline?
The InChIKey is WPXJMKVPJXSLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4S2/c1-12(2,8-13)14-10-6-5-9(19(3,15)16)7-11(10)20(4,17)18/h5-7,14H,8H2,1-4H3.
What are the key properties of N-(1-chloro-2-methylpropan-2-yl)-2,4-bis(methylsulfonyl)aniline?
N-(1-chloro-2-methylpropan-2-yl)-2,4-bis(methylsulfonyl)aniline has a molecular weight of 339.87 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-methylpropan-2-yl)-2,4-bis(methylsulfonyl)aniline is sourced from PubChem (CID 65027570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).