N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide

C21H29N3O4S2 — CID 2999542

IUPACN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(c3cccs3)N(C)C)CC2)cc1
InChIInChI=1S/C21H29N3O4S2/c1-23(2)19(20-5-4-14-29-20)15-22-21(25)16-10-12-24(13-11-16)30(26,27)18-8-6-17(28-3)7-9-18/h4-9,14,16,19H,10-13,15H2,1-3H3,(H,22,25)
InChIKeyPMQLZLCHIXIMFM-UHFFFAOYSA-N
MW451.61 g/mol
LogP2.58
Rot. Bonds8

About N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide

N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 2999542) has the molecular formula C21H29N3O4S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID2999542
Molecular FormulaC21H29N3O4S2
Molecular Weight451.61 g/mol
Exact Mass451.16
IUPAC NameN-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(c3cccs3)N(C)C)CC2)cc1
InChIInChI=1S/C21H29N3O4S2/c1-23(2)19(20-5-4-14-29-20)15-22-21(25)16-10-12-24(13-11-16)30(26,27)18-8-6-17(28-3)7-9-18/h4-9,14,16,19H,10-13,15H2,1-3H3,(H,22,25)
InChIKeyPMQLZLCHIXIMFM-UHFFFAOYSA-N
XLogP2.58
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide (CID 2999542) is N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide is COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(c3cccs3)N(C)C)CC2)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is PMQLZLCHIXIMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S2/c1-23(2)19(20-5-4-14-29-20)15-22-21(25)16-10-12-24(13-11-16)30(26,27)18-8-6-17(28-3)7-9-18/h4-9,14,16,19H,10-13,15H2,1-3H3,(H,22,25).
What are the key properties of N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 451.61 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 2999542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).