[1-[(2-aminophenyl)methylsulfonyl]azepan-2-yl]methanol

C14H22N2O3S — CID 116633902

IUPAC[1-[(2-aminophenyl)methylsulfonyl]azepan-2-yl]methanol
SMILESNc1ccccc1CS(=O)(=O)N1CCCCCC1CO
InChIInChI=1S/C14H22N2O3S/c15-14-8-4-3-6-12(14)11-20(18,19)16-9-5-1-2-7-13(16)10-17/h3-4,6,8,13,17H,1-2,5,7,9-11,15H2
InChIKeyDYIUGOKOSBQFJL-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.34
Rot. Bonds4

About [1-[(2-aminophenyl)methylsulfonyl]azepan-2-yl]methanol

[1-[(2-aminophenyl)methylsulfonyl]azepan-2-yl]methanol (PubChem CID 116633902) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is [1-[(2-aminophenyl)methylsulfonyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[(2-aminophenyl)methylsulfonyl]azepan-2-yl]methanol
PubChem CID116633902
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name[1-[(2-aminophenyl)methylsulfonyl]azepan-2-yl]methanol
SMILESNc1ccccc1CS(=O)(=O)N1CCCCCC1CO
InChIInChI=1S/C14H22N2O3S/c15-14-8-4-3-6-12(14)11-20(18,19)16-9-5-1-2-7-13(16)10-17/h3-4,6,8,13,17H,1-2,5,7,9-11,15H2
InChIKeyDYIUGOKOSBQFJL-UHFFFAOYSA-N
XLogP1.34
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[[4-(aminomethyl)phenyl]methylsulfonyl]piperidin-2-yl]methanol
CID 43579017
[1-[(2-chlorophenyl)methylsulfonyl]piperidin-2-yl]methanamine;hydrochloride
CID 119969227
[1-[2-(aminomethyl)phenyl]sulfonylpiperidin-2-yl]methanol
CID 43579020
4-[[2-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzenecarbothioamide
CID 61407453
2-[(3-methylpiperidin-1-yl)sulfonylmethyl]aniline
CID 62021640
2-[(2-thiophen-3-ylpyrrolidin-1-yl)sulfonylmethyl]aniline
CID 62022446
2-[[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylmethyl]aniline
CID 62019983
1-(1-benzylsulfonylazepan-2-yl)propan-2-ol
CID 79540960
1-(1-benzylsulfonylazepan-2-yl)propan-2-one
CID 79541444
[1-(2,6-dichlorophenyl)sulfonylazepan-2-yl]methanol
CID 116636713
1-[1-[[2-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62886268
2-[[(3R)-3-methylmorpholin-4-yl]sulfonylmethyl]aniline
CID 106773734

Frequently Asked Questions

What is the IUPAC name of [1-[(2-aminophenyl)methylsulfonyl]azepan-2-yl]methanol?
The IUPAC name of [1-[(2-aminophenyl)methylsulfonyl]azepan-2-yl]methanol (CID 116633902) is [1-[(2-aminophenyl)methylsulfonyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[(2-aminophenyl)methylsulfonyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[(2-aminophenyl)methylsulfonyl]azepan-2-yl]methanol is Nc1ccccc1CS(=O)(=O)N1CCCCCC1CO.
What is the InChIKey of [1-[(2-aminophenyl)methylsulfonyl]azepan-2-yl]methanol?
The InChIKey is DYIUGOKOSBQFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c15-14-8-4-3-6-12(14)11-20(18,19)16-9-5-1-2-7-13(16)10-17/h3-4,6,8,13,17H,1-2,5,7,9-11,15H2.
What are the key properties of [1-[(2-aminophenyl)methylsulfonyl]azepan-2-yl]methanol?
[1-[(2-aminophenyl)methylsulfonyl]azepan-2-yl]methanol has a molecular weight of 298.41 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-aminophenyl)methylsulfonyl]azepan-2-yl]methanol is sourced from PubChem (CID 116633902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).