1-[[2-(benzenesulfonylmethyl)phenyl]methyl]azepan-3-amine

C20H26N2O2S — CID 70751607

IUPAC1-[[2-(benzenesulfonylmethyl)phenyl]methyl]azepan-3-amine
SMILESNC1CCCCN(Cc2ccccc2CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H26N2O2S/c21-19-10-6-7-13-22(15-19)14-17-8-4-5-9-18(17)16-25(23,24)20-11-2-1-3-12-20/h1-5,8-9,11-12,19H,6-7,10,13-16,21H2
InChIKeyMWMOZAFYPWUBJV-UHFFFAOYSA-N
MW358.51 g/mol
LogP2.97
Rot. Bonds5

About 1-[[2-(benzenesulfonylmethyl)phenyl]methyl]azepan-3-amine

1-[[2-(benzenesulfonylmethyl)phenyl]methyl]azepan-3-amine (PubChem CID 70751607) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[[2-(benzenesulfonylmethyl)phenyl]methyl]azepan-3-amine.

Molecular Properties

Compound Name1-[[2-(benzenesulfonylmethyl)phenyl]methyl]azepan-3-amine
PubChem CID70751607
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-[[2-(benzenesulfonylmethyl)phenyl]methyl]azepan-3-amine
SMILESNC1CCCCN(Cc2ccccc2CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H26N2O2S/c21-19-10-6-7-13-22(15-19)14-17-8-4-5-9-18(17)16-25(23,24)20-11-2-1-3-12-20/h1-5,8-9,11-12,19H,6-7,10,13-16,21H2
InChIKeyMWMOZAFYPWUBJV-UHFFFAOYSA-N
XLogP2.97
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-aminopiperidin-1-yl]-[2-(benzenesulfonylmethyl)phenyl]methanone
CID 124593236
2-[[(3R)-3-aminopiperidin-1-yl]methyl]phenol
CID 24904442
(3S)-1-[(2-bromophenyl)methyl]piperidin-3-amine
CID 24904438
(3-aminopiperidin-1-yl)-[3-(benzenesulfonylmethyl)furan-2-yl]methanone
CID 119380119
1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-N-(2-nitrophenyl)piperidin-4-amine
CID 134093606
(1S,5R)-7-[[2-(benzenesulfonylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155919211
1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-amine;hydrochloride
CID 119909959
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-amine
CID 24904568
(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119933654
1-[(2-chlorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917385
(3R)-1-[(4-phenylphenyl)methyl]piperidin-3-amine
CID 102977250
(3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-3-amine
CID 99930601

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(benzenesulfonylmethyl)phenyl]methyl]azepan-3-amine?
The IUPAC name of 1-[[2-(benzenesulfonylmethyl)phenyl]methyl]azepan-3-amine (CID 70751607) is 1-[[2-(benzenesulfonylmethyl)phenyl]methyl]azepan-3-amine.
What is the SMILES notation for 1-[[2-(benzenesulfonylmethyl)phenyl]methyl]azepan-3-amine?
The canonical SMILES for 1-[[2-(benzenesulfonylmethyl)phenyl]methyl]azepan-3-amine is NC1CCCCN(Cc2ccccc2CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-[[2-(benzenesulfonylmethyl)phenyl]methyl]azepan-3-amine?
The InChIKey is MWMOZAFYPWUBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c21-19-10-6-7-13-22(15-19)14-17-8-4-5-9-18(17)16-25(23,24)20-11-2-1-3-12-20/h1-5,8-9,11-12,19H,6-7,10,13-16,21H2.
What are the key properties of 1-[[2-(benzenesulfonylmethyl)phenyl]methyl]azepan-3-amine?
1-[[2-(benzenesulfonylmethyl)phenyl]methyl]azepan-3-amine has a molecular weight of 358.51 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(benzenesulfonylmethyl)phenyl]methyl]azepan-3-amine is sourced from PubChem (CID 70751607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).