N-[4-(2,2-dimethoxyethyl)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine

C26H37N3O4S — CID 18173830

IUPACN-[4-(2,2-dimethoxyethyl)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine
SMILESCOC(Cc1ccc(NC2CCN(c3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)cc1)OC
InChIInChI=1S/C26H37N3O4S/c1-32-26(33-2)20-21-6-8-22(9-7-21)27-23-14-18-28(19-15-23)24-10-12-25(13-11-24)34(30,31)29-16-4-3-5-17-29/h6-13,23,26-27H,3-5,14-20H2,1-2H3
InChIKeyTWPNOVIXYRRGPV-UHFFFAOYSA-N
MW487.67 g/mol
LogP4.10
Rot. Bonds9

About N-[4-(2,2-dimethoxyethyl)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine

N-[4-(2,2-dimethoxyethyl)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine (PubChem CID 18173830) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is N-[4-(2,2-dimethoxyethyl)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[4-(2,2-dimethoxyethyl)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine
PubChem CID18173830
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC NameN-[4-(2,2-dimethoxyethyl)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine
SMILESCOC(Cc1ccc(NC2CCN(c3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)cc1)OC
InChIInChI=1S/C26H37N3O4S/c1-32-26(33-2)20-21-6-8-22(9-7-21)27-23-14-18-28(19-15-23)24-10-12-25(13-11-24)34(30,31)29-16-4-3-5-17-29/h6-13,23,26-27H,3-5,14-20H2,1-2H3
InChIKeyTWPNOVIXYRRGPV-UHFFFAOYSA-N
XLogP4.10
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidine
CID 778269
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
1-(4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine;hydrochloride
CID 146051612
N-[4-(4-methylpiperidin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9033710
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 55418584
4-(azepan-1-ylsulfonyl)-N-methylaniline
CID 43154646
(4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 19351291
4-(azocan-1-ylsulfonyl)-N-methylaniline
CID 43332108
N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 35620277
1-(4-ethylphenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 113075945
N-(2-methylpropyl)-4-piperidin-1-ylsulfonylaniline
CID 735445
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylaniline
CID 110826196

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-dimethoxyethyl)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine?
The IUPAC name of N-[4-(2,2-dimethoxyethyl)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine (CID 18173830) is N-[4-(2,2-dimethoxyethyl)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine.
What is the SMILES notation for N-[4-(2,2-dimethoxyethyl)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine?
The canonical SMILES for N-[4-(2,2-dimethoxyethyl)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine is COC(Cc1ccc(NC2CCN(c3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)cc1)OC.
What is the InChIKey of N-[4-(2,2-dimethoxyethyl)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine?
The InChIKey is TWPNOVIXYRRGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-32-26(33-2)20-21-6-8-22(9-7-21)27-23-14-18-28(19-15-23)24-10-12-25(13-11-24)34(30,31)29-16-4-3-5-17-29/h6-13,23,26-27H,3-5,14-20H2,1-2H3.
What are the key properties of N-[4-(2,2-dimethoxyethyl)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine?
N-[4-(2,2-dimethoxyethyl)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine has a molecular weight of 487.67 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-dimethoxyethyl)phenyl]-1-(4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine is sourced from PubChem (CID 18173830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).