N-[[1-(chloromethyl)cyclopropyl]methyl]-2,4-bis(methylsulfonyl)aniline

C13H18ClNO4S2 — CID 115455744

IUPACN-[[1-(chloromethyl)cyclopropyl]methyl]-2,4-bis(methylsulfonyl)aniline
SMILESCS(=O)(=O)c1ccc(NCC2(CCl)CC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C13H18ClNO4S2/c1-20(16,17)10-3-4-11(12(7-10)21(2,18)19)15-9-13(8-14)5-6-13/h3-4,7,15H,5-6,8-9H2,1-2H3
InChIKeyRKGKLNVFEXJNTN-UHFFFAOYSA-N
MW351.88 g/mol
LogP1.92
Rot. Bonds6

About N-[[1-(chloromethyl)cyclopropyl]methyl]-2,4-bis(methylsulfonyl)aniline

N-[[1-(chloromethyl)cyclopropyl]methyl]-2,4-bis(methylsulfonyl)aniline (PubChem CID 115455744) has the molecular formula C13H18ClNO4S2 and a molecular weight of 351.88 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopropyl]methyl]-2,4-bis(methylsulfonyl)aniline.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopropyl]methyl]-2,4-bis(methylsulfonyl)aniline
PubChem CID115455744
Molecular FormulaC13H18ClNO4S2
Molecular Weight351.88 g/mol
Exact Mass351.04
IUPAC NameN-[[1-(chloromethyl)cyclopropyl]methyl]-2,4-bis(methylsulfonyl)aniline
SMILESCS(=O)(=O)c1ccc(NCC2(CCl)CC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C13H18ClNO4S2/c1-20(16,17)10-3-4-11(12(7-10)21(2,18)19)15-9-13(8-14)5-6-13/h3-4,7,15H,5-6,8-9H2,1-2H3
InChIKeyRKGKLNVFEXJNTN-UHFFFAOYSA-N
XLogP1.92
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
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-(chloromethyl)cyclopropyl]methyl]-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

N-(1-chloro-2-methylpropan-2-yl)-2,4-bis(methylsulfonyl)aniline
CID 65027570
1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine
CID 78954539
N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 133292918
3,4-dichloro-N-[[1-(chloromethyl)cyclopropyl]methyl]benzenesulfonamide
CID 115456637
N-[[1-(chloromethyl)cyclopropyl]methyl]-3-methylsulfonylpyridin-2-amine
CID 114600015
N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 51271206
1-N-[(1-methylcyclopentyl)methyl]-4-methylsulfonylbenzene-1,2-diamine
CID 63821107
4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline
CID 103742861
N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methylsulfonylaniline
CID 113313747
2-(ethylamino)-5-methylsulfonylbenzenesulfonamide
CID 61036669
5-[2,4-bis(methylsulfonyl)anilino]pentanenitrile
CID 133299706
N-(3-ethylphenyl)-2,4-bis(methylsulfonyl)aniline
CID 51291343

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-2,4-bis(methylsulfonyl)aniline?
The IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-2,4-bis(methylsulfonyl)aniline (CID 115455744) is N-[[1-(chloromethyl)cyclopropyl]methyl]-2,4-bis(methylsulfonyl)aniline.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopropyl]methyl]-2,4-bis(methylsulfonyl)aniline?
The canonical SMILES for N-[[1-(chloromethyl)cyclopropyl]methyl]-2,4-bis(methylsulfonyl)aniline is CS(=O)(=O)c1ccc(NCC2(CCl)CC2)c(S(C)(=O)=O)c1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopropyl]methyl]-2,4-bis(methylsulfonyl)aniline?
The InChIKey is RKGKLNVFEXJNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S2/c1-20(16,17)10-3-4-11(12(7-10)21(2,18)19)15-9-13(8-14)5-6-13/h3-4,7,15H,5-6,8-9H2,1-2H3.
What are the key properties of N-[[1-(chloromethyl)cyclopropyl]methyl]-2,4-bis(methylsulfonyl)aniline?
N-[[1-(chloromethyl)cyclopropyl]methyl]-2,4-bis(methylsulfonyl)aniline has a molecular weight of 351.88 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopropyl]methyl]-2,4-bis(methylsulfonyl)aniline is sourced from PubChem (CID 115455744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).