N-(2-cyanoethyl)-N,3-dimethyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxamide

C18H21N3O5S — CID 3596456

IUPACN-(2-cyanoethyl)-N,3-dimethyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(C)CCC#N)oc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIInChI=1S/C18H21N3O5S/c1-13-15-12-14(27(23,24)21-8-10-25-11-9-21)4-5-16(15)26-17(13)18(22)20(2)7-3-6-19/h4-5,12H,3,7-11H2,1-2H3
InChIKeyJKJQBHYTEMLUKU-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.75
Rot. Bonds5

About N-(2-cyanoethyl)-N,3-dimethyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxamide

N-(2-cyanoethyl)-N,3-dimethyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxamide (PubChem CID 3596456) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N,3-dimethyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N,3-dimethyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxamide
PubChem CID3596456
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC NameN-(2-cyanoethyl)-N,3-dimethyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(C)CCC#N)oc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIInChI=1S/C18H21N3O5S/c1-13-15-12-14(27(23,24)21-8-10-25-11-9-21)4-5-16(15)26-17(13)18(22)20(2)7-3-6-19/h4-5,12H,3,7-11H2,1-2H3
InChIKeyJKJQBHYTEMLUKU-UHFFFAOYSA-N
XLogP1.75
TPSA103.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 4089524
[5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone
CID 3243719
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 7825329
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxamide
CID 3241742
5-chloro-3-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 55381019
ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
CID 120875011
(4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 4061891
(4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 5091000
N-butan-2-yl-3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 4059945
(E)-N,N-bis(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 55531051
N,3-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxamide
CID 11631663
N-(2-cyanoethyl)-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 8795304

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N,3-dimethyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N,3-dimethyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxamide (CID 3596456) is N-(2-cyanoethyl)-N,3-dimethyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N,3-dimethyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N,3-dimethyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(C)CCC#N)oc2ccc(S(=O)(=O)N3CCOCC3)cc12.
What is the InChIKey of N-(2-cyanoethyl)-N,3-dimethyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxamide?
The InChIKey is JKJQBHYTEMLUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-13-15-12-14(27(23,24)21-8-10-25-11-9-21)4-5-16(15)26-17(13)18(22)20(2)7-3-6-19/h4-5,12H,3,7-11H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N,3-dimethyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxamide?
N-(2-cyanoethyl)-N,3-dimethyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N,3-dimethyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3596456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).