N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

C21H28N4O4S — CID 55692806

IUPACN-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3N(C)C)C2)cc1
InChIInChI=1S/C21H28N4O4S/c1-24(2)20-16(6-4-12-22-20)14-23-21(26)17-7-5-13-25(15-17)30(27,28)19-10-8-18(29-3)9-11-19/h4,6,8-12,17H,5,7,13-15H2,1-3H3,(H,23,26)
InChIKeyQBVGGUOECBPCRL-UHFFFAOYSA-N
MW432.55 g/mol
LogP1.87
Rot. Bonds7

About N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 55692806) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID55692806
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC NameN-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3N(C)C)C2)cc1
InChIInChI=1S/C21H28N4O4S/c1-24(2)20-16(6-4-12-22-20)14-23-21(26)17-7-5-13-25(15-17)30(27,28)19-10-8-18(29-3)9-11-19/h4,6,8-12,17H,5,7,13-15H2,1-3H3,(H,23,26)
InChIKeyQBVGGUOECBPCRL-UHFFFAOYSA-N
XLogP1.87
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 1081627
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861827
(3R)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 51948290
(3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 98636720
(3R)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1456683
N-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55678773
1-(4-methoxyphenyl)sulfonyl-N-[1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]piperidine-3-carboxamide
CID 71710457
(3R)-N-(2-amino-2-oxoethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 9297102
1-(4-methoxyphenyl)sulfonyl-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]piperidine-4-carboxamide
CID 55780518
(3R)-1-(4-methoxyphenyl)sulfonyl-N-prop-2-enylpiperidine-3-carboxamide
CID 9207700
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861829
(3R)-1-(4-methoxyphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861830

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 55692806) is N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3N(C)C)C2)cc1.
What is the InChIKey of N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is QBVGGUOECBPCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-24(2)20-16(6-4-12-22-20)14-23-21(26)17-7-5-13-25(15-17)30(27,28)19-10-8-18(29-3)9-11-19/h4,6,8-12,17H,5,7,13-15H2,1-3H3,(H,23,26).
What are the key properties of N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 55692806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).