2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline

C12H17ClN2O2S — CID 115330070

IUPAC2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline
SMILESCC1(C)CCCN1S(=O)(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C12H17ClN2O2S/c1-12(2)6-3-7-15(12)18(16,17)9-4-5-11(14)10(13)8-9/h4-5,8H,3,6-7,14H2,1-2H3
InChIKeyZPESJVALZUDGAI-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.49
Rot. Bonds2

About 2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline

2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline (PubChem CID 115330070) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline
PubChem CID115330070
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline
SMILESCC1(C)CCCN1S(=O)(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C12H17ClN2O2S/c1-12(2)6-3-7-15(12)18(16,17)9-4-5-11(14)10(13)8-9/h4-5,8H,3,6-7,14H2,1-2H3
InChIKeyZPESJVALZUDGAI-UHFFFAOYSA-N
XLogP2.49
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline
CID 63215909
2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 112689420
4-chloro-2-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline
CID 55162313
1-(4-bromophenyl)sulfonyl-2,2-dimethylpyrrolidine
CID 63219211
2-chloro-4-(4-ethyl-4-methylpiperidin-1-yl)sulfonylaniline
CID 115330063
1-(3-bromo-4-methoxyphenyl)sulfonyl-2,2-dimethylpyrrolidine
CID 63219127
4-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-N-ethylaniline
CID 63219174
3-[4-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine
CID 63218875
2-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 113288420
2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-methylaniline
CID 63216408
1-(3-bromophenyl)sulfonyl-2,2-dimethylpiperidine
CID 158822852
2-chloro-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 113288410

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline?
The IUPAC name of 2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline (CID 115330070) is 2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline.
What is the SMILES notation for 2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline?
The canonical SMILES for 2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline is CC1(C)CCCN1S(=O)(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline?
The InChIKey is ZPESJVALZUDGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-12(2)6-3-7-15(12)18(16,17)9-4-5-11(14)10(13)8-9/h4-5,8H,3,6-7,14H2,1-2H3.
What are the key properties of 2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline?
2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline has a molecular weight of 288.80 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline is sourced from PubChem (CID 115330070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).