N-(2-cyanoethyl)-1-(4-methoxyphenyl)sulfonyl-N-(oxan-4-yl)piperidine-3-carboxamide

C21H29N3O5S — CID 56572695

IUPACN-(2-cyanoethyl)-1-(4-methoxyphenyl)sulfonyl-N-(oxan-4-yl)piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N(CCC#N)C3CCOCC3)C2)cc1
InChIInChI=1S/C21H29N3O5S/c1-28-19-5-7-20(8-6-19)30(26,27)23-12-2-4-17(16-23)21(25)24(13-3-11-22)18-9-14-29-15-10-18/h5-8,17-18H,2-4,9-10,12-16H2,1H3
InChIKeyGJVCRCRQQJAEPB-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.02
Rot. Bonds7

About N-(2-cyanoethyl)-1-(4-methoxyphenyl)sulfonyl-N-(oxan-4-yl)piperidine-3-carboxamide

N-(2-cyanoethyl)-1-(4-methoxyphenyl)sulfonyl-N-(oxan-4-yl)piperidine-3-carboxamide (PubChem CID 56572695) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-(2-cyanoethyl)-1-(4-methoxyphenyl)sulfonyl-N-(oxan-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-1-(4-methoxyphenyl)sulfonyl-N-(oxan-4-yl)piperidine-3-carboxamide
PubChem CID56572695
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC NameN-(2-cyanoethyl)-1-(4-methoxyphenyl)sulfonyl-N-(oxan-4-yl)piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N(CCC#N)C3CCOCC3)C2)cc1
InChIInChI=1S/C21H29N3O5S/c1-28-19-5-7-20(8-6-19)30(26,27)23-12-2-4-17(16-23)21(25)24(13-3-11-22)18-9-14-29-15-10-18/h5-8,17-18H,2-4,9-10,12-16H2,1H3
InChIKeyGJVCRCRQQJAEPB-UHFFFAOYSA-N
XLogP2.02
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(4-methoxyphenyl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 25480352
N,N-diethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 3863405
N-ethyl-1-(4-methoxyphenyl)sulfonyl-N-(oxolan-3-ylmethyl)piperidine-3-carboxamide
CID 55745040
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861829
(3R)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 71737579
(3R)-1-(4-methoxyphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861830
(3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 71737581
(3R)-N-[4-(cyanomethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 9261324
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2931612
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 100800248

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-1-(4-methoxyphenyl)sulfonyl-N-(oxan-4-yl)piperidine-3-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-1-(4-methoxyphenyl)sulfonyl-N-(oxan-4-yl)piperidine-3-carboxamide (CID 56572695) is N-(2-cyanoethyl)-1-(4-methoxyphenyl)sulfonyl-N-(oxan-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-1-(4-methoxyphenyl)sulfonyl-N-(oxan-4-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-1-(4-methoxyphenyl)sulfonyl-N-(oxan-4-yl)piperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCCC(C(=O)N(CCC#N)C3CCOCC3)C2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-1-(4-methoxyphenyl)sulfonyl-N-(oxan-4-yl)piperidine-3-carboxamide?
The InChIKey is GJVCRCRQQJAEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-28-19-5-7-20(8-6-19)30(26,27)23-12-2-4-17(16-23)21(25)24(13-3-11-22)18-9-14-29-15-10-18/h5-8,17-18H,2-4,9-10,12-16H2,1H3.
What are the key properties of N-(2-cyanoethyl)-1-(4-methoxyphenyl)sulfonyl-N-(oxan-4-yl)piperidine-3-carboxamide?
N-(2-cyanoethyl)-1-(4-methoxyphenyl)sulfonyl-N-(oxan-4-yl)piperidine-3-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-1-(4-methoxyphenyl)sulfonyl-N-(oxan-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 56572695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).