N-(2-cyanoethyl)-N-(oxan-4-yl)-3-piperidin-1-ylsulfonylbenzamide

C20H27N3O4S — CID 56534737

IUPACN-(2-cyanoethyl)-N-(oxan-4-yl)-3-piperidin-1-ylsulfonylbenzamide
SMILESN#CCCN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCOCC1
InChIInChI=1S/C20H27N3O4S/c21-10-5-13-23(18-8-14-27-15-9-18)20(24)17-6-4-7-19(16-17)28(25,26)22-11-2-1-3-12-22/h4,6-7,16,18H,1-3,5,8-9,11-15H2
InChIKeyIQJZUUGUVCYIIP-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.40
Rot. Bonds6

About N-(2-cyanoethyl)-N-(oxan-4-yl)-3-piperidin-1-ylsulfonylbenzamide

N-(2-cyanoethyl)-N-(oxan-4-yl)-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 56534737) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(oxan-4-yl)-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(oxan-4-yl)-3-piperidin-1-ylsulfonylbenzamide
PubChem CID56534737
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC NameN-(2-cyanoethyl)-N-(oxan-4-yl)-3-piperidin-1-ylsulfonylbenzamide
SMILESN#CCCN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCOCC1
InChIInChI=1S/C20H27N3O4S/c21-10-5-13-23(18-8-14-27-15-9-18)20(24)17-6-4-7-19(16-17)28(25,26)22-11-2-1-3-12-22/h4,6-7,16,18H,1-3,5,8-9,11-15H2
InChIKeyIQJZUUGUVCYIIP-UHFFFAOYSA-N
XLogP2.40
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-N-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 134059774
N-cyclopentyl-N-cyclopropyl-3-morpholin-4-ylsulfonylbenzamide
CID 52568346
N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 78853789
N-cyclooctyl-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 60610211
3-piperidin-1-ylsulfonyl-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119532378
N-(2-cyanoethyl)-N-(oxan-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 56784305
[3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone
CID 39442346
N-(2-cyanoethyl)-N-(oxan-4-yl)-4-(phenylsulfamoyl)benzamide
CID 56534745
3-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)-N-methylbenzamide
CID 36553254
N-(cyclopentylmethyl)-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 60603204
N-cyclopropyl-N-(pyridin-4-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55412191
N-cyclopentyl-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17465764

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(oxan-4-yl)-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(2-cyanoethyl)-N-(oxan-4-yl)-3-piperidin-1-ylsulfonylbenzamide (CID 56534737) is N-(2-cyanoethyl)-N-(oxan-4-yl)-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(oxan-4-yl)-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(oxan-4-yl)-3-piperidin-1-ylsulfonylbenzamide is N#CCCN(C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCOCC1.
What is the InChIKey of N-(2-cyanoethyl)-N-(oxan-4-yl)-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is IQJZUUGUVCYIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c21-10-5-13-23(18-8-14-27-15-9-18)20(24)17-6-4-7-19(16-17)28(25,26)22-11-2-1-3-12-22/h4,6-7,16,18H,1-3,5,8-9,11-15H2.
What are the key properties of N-(2-cyanoethyl)-N-(oxan-4-yl)-3-piperidin-1-ylsulfonylbenzamide?
N-(2-cyanoethyl)-N-(oxan-4-yl)-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 405.52 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(oxan-4-yl)-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 56534737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).