4-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)aniline

C12H16N2O2S — CID 114407534

IUPAC4-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)aniline
SMILESNc1ccc(CS(=O)(=O)N2CC=CCC2)cc1
InChIInChI=1S/C12H16N2O2S/c13-12-6-4-11(5-7-12)10-17(15,16)14-8-2-1-3-9-14/h1-2,4-7H,3,8-10,13H2
InChIKeyHTKXQDKPEZMBOH-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.36
Rot. Bonds3

About 4-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)aniline

4-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)aniline (PubChem CID 114407534) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)aniline.

Molecular Properties

Compound Name4-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)aniline
PubChem CID114407534
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)aniline
SMILESNc1ccc(CS(=O)(=O)N2CC=CCC2)cc1
InChIInChI=1S/C12H16N2O2S/c13-12-6-4-11(5-7-12)10-17(15,16)14-8-2-1-3-9-14/h1-2,4-7H,3,8-10,13H2
InChIKeyHTKXQDKPEZMBOH-UHFFFAOYSA-N
XLogP1.36
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(1,4-oxazepan-4-ylsulfonylmethyl)aniline
CID 62987423
[1-[(4-aminophenyl)methylsulfonyl]piperidin-4-yl]methanol
CID 43133135
1-[(4-aminophenyl)methylsulfonyl]-N,N-diethylpyrrolidin-3-amine
CID 63168569
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonylmethyl]aniline
CID 79166016
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonylmethyl)aniline
CID 61107563
1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline
CID 161215588
7-[(4-aminophenyl)methylsulfonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79095726
4-[(2,2-dimethylmorpholin-4-yl)sulfonylmethyl]aniline
CID 43592435
1-[(4-aminophenyl)methylsulfonyl]-3-cyclopropylazetidin-3-ol
CID 107212621
2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile
CID 103947033
1-[(4-aminophenyl)methylsulfonyl]-N-methylpiperidine-3-carboxamide
CID 103194236
2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 119687217

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)aniline?
The IUPAC name of 4-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)aniline (CID 114407534) is 4-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)aniline.
What is the SMILES notation for 4-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)aniline?
The canonical SMILES for 4-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)aniline is Nc1ccc(CS(=O)(=O)N2CC=CCC2)cc1.
What is the InChIKey of 4-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)aniline?
The InChIKey is HTKXQDKPEZMBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c13-12-6-4-11(5-7-12)10-17(15,16)14-8-2-1-3-9-14/h1-2,4-7H,3,8-10,13H2.
What are the key properties of 4-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)aniline?
4-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)aniline has a molecular weight of 252.34 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)aniline is sourced from PubChem (CID 114407534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).