2-(chloromethyl)-N-(3-methylsulfonylpropyl)aniline

C11H16ClNO2S — CID 65023518

IUPAC2-(chloromethyl)-N-(3-methylsulfonylpropyl)aniline
SMILESCS(=O)(=O)CCCNc1ccccc1CCl
InChIInChI=1S/C11H16ClNO2S/c1-16(14,15)8-4-7-13-11-6-3-2-5-10(11)9-12/h2-3,5-6,13H,4,7-9H2,1H3
InChIKeyBXDVRKVOINPDFB-UHFFFAOYSA-N
MW261.77 g/mol
LogP2.27
Rot. Bonds6

About 2-(chloromethyl)-N-(3-methylsulfonylpropyl)aniline

2-(chloromethyl)-N-(3-methylsulfonylpropyl)aniline (PubChem CID 65023518) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 2-(chloromethyl)-N-(3-methylsulfonylpropyl)aniline.

Molecular Properties

Compound Name2-(chloromethyl)-N-(3-methylsulfonylpropyl)aniline
PubChem CID65023518
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name2-(chloromethyl)-N-(3-methylsulfonylpropyl)aniline
SMILESCS(=O)(=O)CCCNc1ccccc1CCl
InChIInChI=1S/C11H16ClNO2S/c1-16(14,15)8-4-7-13-11-6-3-2-5-10(11)9-12/h2-3,5-6,13H,4,7-9H2,1H3
InChIKeyBXDVRKVOINPDFB-UHFFFAOYSA-N
XLogP2.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
CID 18334911
N-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline
CID 106730990
2-(chloromethyl)-N-(2-propan-2-ylsulfonylethyl)aniline
CID 106730988
2-(chloromethyl)-N-(2-propylsulfonylethyl)aniline
CID 106730989
2-amino-3-(3-methylsulfonylpropylamino)benzamide
CID 115545630
2-amino-3-(3-methylsulfonylpropylamino)benzonitrile
CID 113444736
2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide
CID 107116170
2-(3-methylsulfonylpropylamino)-N-prop-2-ynylbenzamide
CID 75427525
1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine
CID 80812867
2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid
CID 79522433
2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline
CID 55147758
2-iodo-N-(2-methylsulfonylethyl)aniline
CID 60917001

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-(3-methylsulfonylpropyl)aniline?
The IUPAC name of 2-(chloromethyl)-N-(3-methylsulfonylpropyl)aniline (CID 65023518) is 2-(chloromethyl)-N-(3-methylsulfonylpropyl)aniline.
What is the SMILES notation for 2-(chloromethyl)-N-(3-methylsulfonylpropyl)aniline?
The canonical SMILES for 2-(chloromethyl)-N-(3-methylsulfonylpropyl)aniline is CS(=O)(=O)CCCNc1ccccc1CCl.
What is the InChIKey of 2-(chloromethyl)-N-(3-methylsulfonylpropyl)aniline?
The InChIKey is BXDVRKVOINPDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-16(14,15)8-4-7-13-11-6-3-2-5-10(11)9-12/h2-3,5-6,13H,4,7-9H2,1H3.
What are the key properties of 2-(chloromethyl)-N-(3-methylsulfonylpropyl)aniline?
2-(chloromethyl)-N-(3-methylsulfonylpropyl)aniline has a molecular weight of 261.77 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-(3-methylsulfonylpropyl)aniline is sourced from PubChem (CID 65023518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).