2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-chloroaniline

C15H21ClN2O2S — CID 114459734

IUPAC2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-chloroaniline
SMILESCC(C)(C)C1=CCN(S(=O)(=O)c2cc(Cl)ccc2N)CC1
InChIInChI=1S/C15H21ClN2O2S/c1-15(2,3)11-6-8-18(9-7-11)21(19,20)14-10-12(16)4-5-13(14)17/h4-6,10H,7-9,17H2,1-3H3
InChIKeyMWAKEYYUXUMVDW-UHFFFAOYSA-N
MW328.87 g/mol
LogP3.29
Rot. Bonds2

About 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-chloroaniline

2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-chloroaniline (PubChem CID 114459734) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.87 g/mol. Its IUPAC name is 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-chloroaniline.

Molecular Properties

Compound Name2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-chloroaniline
PubChem CID114459734
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.87 g/mol
Exact Mass328.10
IUPAC Name2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-chloroaniline
SMILESCC(C)(C)C1=CCN(S(=O)(=O)c2cc(Cl)ccc2N)CC1
InChIInChI=1S/C15H21ClN2O2S/c1-15(2,3)11-6-8-18(9-7-11)21(19,20)14-10-12(16)4-5-13(14)17/h4-6,10H,7-9,17H2,1-3H3
InChIKeyMWAKEYYUXUMVDW-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 ≤ 500328.87
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-chloroaniline 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

4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-chloroaniline
CID 114460480
5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-fluoroaniline
CID 114459716
4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-methylaniline
CID 114459742
4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
CID 61126558
4-chloro-2-(4-methylpiperazin-1-yl)sulfonylaniline
CID 54888361
[5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol
CID 114460972
5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-3-amine
CID 114459728
4-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 153307532
5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-2-chloropyridine
CID 115774315
4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62987073
2-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-chloroaniline
CID 62774801
3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-2-carboxylic acid
CID 114459835

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-chloroaniline?
The IUPAC name of 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-chloroaniline (CID 114459734) is 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-chloroaniline.
What is the SMILES notation for 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-chloroaniline?
The canonical SMILES for 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-chloroaniline is CC(C)(C)C1=CCN(S(=O)(=O)c2cc(Cl)ccc2N)CC1.
What is the InChIKey of 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-chloroaniline?
The InChIKey is MWAKEYYUXUMVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c1-15(2,3)11-6-8-18(9-7-11)21(19,20)14-10-12(16)4-5-13(14)17/h4-6,10H,7-9,17H2,1-3H3.
What are the key properties of 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-chloroaniline?
2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-chloroaniline has a molecular weight of 328.87 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 2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-chloroaniline is sourced from PubChem (CID 114459734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).