2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline

C11H17ClN2O2S — CID 114526935

IUPAC2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline
SMILESCN(C)CCCS(=O)(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C11H17ClN2O2S/c1-14(2)6-3-7-17(15,16)9-4-5-11(13)10(12)8-9/h4-5,8H,3,6-7,13H2,1-2H3
InChIKeyPHFVMEVVQSIOCV-UHFFFAOYSA-N
MW276.79 g/mol
LogP1.65
Rot. Bonds5

About 2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline

2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline (PubChem CID 114526935) has the molecular formula C11H17ClN2O2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline
PubChem CID114526935
Molecular FormulaC11H17ClN2O2S
Molecular Weight276.79 g/mol
Exact Mass276.07
IUPAC Name2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline
SMILESCN(C)CCCS(=O)(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C11H17ClN2O2S/c1-14(2)6-3-7-17(15,16)9-4-5-11(13)10(12)8-9/h4-5,8H,3,6-7,13H2,1-2H3
InChIKeyPHFVMEVVQSIOCV-UHFFFAOYSA-N
XLogP1.65
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline
CID 81202138
1-N,4-N-bis[2-amino-5-[3-(dimethylamino)propylsulfonyl]phenyl]benzene-1,4-dicarboxamide
CID 159724646
3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile
CID 154164908
2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81200627
2-chloro-4-(2-phenylethylsulfonyl)aniline
CID 81201936
2-(4-amino-3-chlorophenyl)sulfonyl-N,N-diethylacetamide
CID 81202146
3-(3-bromophenyl)sulfonyl-N,N-dimethylpropan-1-amine
CID 58531760
2-chloro-4-[3-(oxolan-2-yl)propylsulfonyl]aniline
CID 81200951
3-[3-(dimethylamino)propylsulfonyl]-5-fluoroaniline
CID 114526905
2-(4-amino-3-chlorophenyl)sulfonyl-N-cyclopropyl-N-methylacetamide
CID 81202470
5-[3-(dimethylamino)propylsulfonyl]-2-ethylbenzoic acid
CID 114525766
2-chloro-4-(2-thiophen-2-ylethylsulfonyl)aniline
CID 81202461

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline?
The IUPAC name of 2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline (CID 114526935) is 2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline.
What is the SMILES notation for 2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline?
The canonical SMILES for 2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline is CN(C)CCCS(=O)(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline?
The InChIKey is PHFVMEVVQSIOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2S/c1-14(2)6-3-7-17(15,16)9-4-5-11(13)10(12)8-9/h4-5,8H,3,6-7,13H2,1-2H3.
What are the key properties of 2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline?
2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline has a molecular weight of 276.79 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline is sourced from PubChem (CID 114526935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).