N-[2-(azepan-1-yl)-2-phenylethyl]-1-methylsulfonylpiperidin-4-amine

C20H33N3O2S — CID 56708957

IUPACN-[2-(azepan-1-yl)-2-phenylethyl]-1-methylsulfonylpiperidin-4-amine
SMILESCS(=O)(=O)N1CCC(NCC(c2ccccc2)N2CCCCCC2)CC1
InChIInChI=1S/C20H33N3O2S/c1-26(24,25)23-15-11-19(12-16-23)21-17-20(18-9-5-4-6-10-18)22-13-7-2-3-8-14-22/h4-6,9-10,19-21H,2-3,7-8,11-17H2,1H3
InChIKeyOJDCVOUJGCTAED-UHFFFAOYSA-N
MW379.57 g/mol
LogP2.62
Rot. Bonds6

About N-[2-(azepan-1-yl)-2-phenylethyl]-1-methylsulfonylpiperidin-4-amine

N-[2-(azepan-1-yl)-2-phenylethyl]-1-methylsulfonylpiperidin-4-amine (PubChem CID 56708957) has the molecular formula C20H33N3O2S and a molecular weight of 379.57 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-phenylethyl]-1-methylsulfonylpiperidin-4-amine.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-phenylethyl]-1-methylsulfonylpiperidin-4-amine
PubChem CID56708957
Molecular FormulaC20H33N3O2S
Molecular Weight379.57 g/mol
Exact Mass379.23
IUPAC NameN-[2-(azepan-1-yl)-2-phenylethyl]-1-methylsulfonylpiperidin-4-amine
SMILESCS(=O)(=O)N1CCC(NCC(c2ccccc2)N2CCCCCC2)CC1
InChIInChI=1S/C20H33N3O2S/c1-26(24,25)23-15-11-19(12-16-23)21-17-20(18-9-5-4-6-10-18)22-13-7-2-3-8-14-22/h4-6,9-10,19-21H,2-3,7-8,11-17H2,1H3
InChIKeyOJDCVOUJGCTAED-UHFFFAOYSA-N
XLogP2.62
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylsulfonyl-N-(2-phenyl-2-piperidin-1-ylethyl)piperidine-4-carboxamide
CID 110357434
1-methylsulfonyl-N-(2-phenylpropyl)piperidin-4-amine
CID 43432051
N-[2-(4-methylazepan-1-yl)-2-phenylethyl]cyclopropanamine
CID 63626845
1-(2-chlorophenyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]ethanol
CID 60908981
N-[2-(1-oxo-1,4-thiazinan-4-yl)-2-phenylethyl]cyclopropanamine
CID 62430463
N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-phenylethyl]cyclopropanamine
CID 115562211
N-[2-(4-cyclopropylpiperazin-1-yl)-2-phenylethyl]cyclopropanamine
CID 62413117
2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]phenol
CID 43628772
(2S)-2-amino-N-(1-methylsulfonylpiperidin-4-yl)-2-phenylacetamide
CID 104897197
N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 112506462
3-amino-N-(1-methylsulfonylpiperidin-4-yl)-2-phenylpropanamide
CID 119699916
4-methyl-N-(2-phenyl-2-piperidin-1-ylethyl)benzenesulfonamide
CID 2784014

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-phenylethyl]-1-methylsulfonylpiperidin-4-amine?
The IUPAC name of N-[2-(azepan-1-yl)-2-phenylethyl]-1-methylsulfonylpiperidin-4-amine (CID 56708957) is N-[2-(azepan-1-yl)-2-phenylethyl]-1-methylsulfonylpiperidin-4-amine.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-phenylethyl]-1-methylsulfonylpiperidin-4-amine?
The canonical SMILES for N-[2-(azepan-1-yl)-2-phenylethyl]-1-methylsulfonylpiperidin-4-amine is CS(=O)(=O)N1CCC(NCC(c2ccccc2)N2CCCCCC2)CC1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-phenylethyl]-1-methylsulfonylpiperidin-4-amine?
The InChIKey is OJDCVOUJGCTAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2S/c1-26(24,25)23-15-11-19(12-16-23)21-17-20(18-9-5-4-6-10-18)22-13-7-2-3-8-14-22/h4-6,9-10,19-21H,2-3,7-8,11-17H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)-2-phenylethyl]-1-methylsulfonylpiperidin-4-amine?
N-[2-(azepan-1-yl)-2-phenylethyl]-1-methylsulfonylpiperidin-4-amine has a molecular weight of 379.57 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-phenylethyl]-1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 56708957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).