3-(3-tert-butylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methylaniline

C15H23ClN2O2S — CID 114380136

IUPAC3-(3-tert-butylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methylaniline
SMILESCc1c(N)cc(Cl)cc1S(=O)(=O)N1CCC(C(C)(C)C)C1
InChIInChI=1S/C15H23ClN2O2S/c1-10-13(17)7-12(16)8-14(10)21(19,20)18-6-5-11(9-18)15(2,3)4/h7-8,11H,5-6,9,17H2,1-4H3
InChIKeyFARCEAOKHLDFJG-UHFFFAOYSA-N
MW330.88 g/mol
LogP3.29
Rot. Bonds2

About 3-(3-tert-butylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methylaniline

3-(3-tert-butylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methylaniline (PubChem CID 114380136) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 3-(3-tert-butylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methylaniline.

Molecular Properties

Compound Name3-(3-tert-butylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methylaniline
PubChem CID114380136
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name3-(3-tert-butylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methylaniline
SMILESCc1c(N)cc(Cl)cc1S(=O)(=O)N1CCC(C(C)(C)C)C1
InChIInChI=1S/C15H23ClN2O2S/c1-10-13(17)7-12(16)8-14(10)21(19,20)18-6-5-11(9-18)15(2,3)4/h7-8,11H,5-6,9,17H2,1-4H3
InChIKeyFARCEAOKHLDFJG-UHFFFAOYSA-N
XLogP3.29
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 53.29
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

1-(3-amino-5-chloro-2-methylphenyl)sulfonylpiperidin-3-ol
CID 114378875
1-(3-amino-5-chloro-2-methylphenyl)sulfonylazetidin-3-ol
CID 107212153
5-chloro-3-(4-ethoxypiperidin-1-yl)sulfonyl-2-methylaniline
CID 114379262
5-chloro-3-(4-ethylpiperazin-1-yl)sulfonyl-2-methylaniline
CID 114378540
5-chloro-2-methyl-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 106313313
3-tert-butyl-1-(2-methylphenyl)sulfonylpyrrolidine
CID 113415005
5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
CID 103052019
1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpyrrolidin-3-ol
CID 62956549
1-(3-amino-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 103051379
1-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 103052245
1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114677561
5-chloro-3-(2-ethylazepan-1-yl)sulfonyl-2-methylaniline
CID 114380157

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methylaniline?
The IUPAC name of 3-(3-tert-butylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methylaniline (CID 114380136) is 3-(3-tert-butylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methylaniline.
What is the SMILES notation for 3-(3-tert-butylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methylaniline?
The canonical SMILES for 3-(3-tert-butylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methylaniline is Cc1c(N)cc(Cl)cc1S(=O)(=O)N1CCC(C(C)(C)C)C1.
What is the InChIKey of 3-(3-tert-butylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methylaniline?
The InChIKey is FARCEAOKHLDFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-10-13(17)7-12(16)8-14(10)21(19,20)18-6-5-11(9-18)15(2,3)4/h7-8,11H,5-6,9,17H2,1-4H3.
What are the key properties of 3-(3-tert-butylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methylaniline?
3-(3-tert-butylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methylaniline has a molecular weight of 330.88 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methylaniline is sourced from PubChem (CID 114380136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).