(2R)-N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-methylazepane-1-sulfonamide

C17H25N3O3S — CID 35317057

IUPAC(2R)-N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-methylazepane-1-sulfonamide
SMILESCOc1ccc([C@H]2CCCCCN2S(=O)(=O)N(C)CCC#N)cc1
InChIInChI=1S/C17H25N3O3S/c1-19(13-6-12-18)24(21,22)20-14-5-3-4-7-17(20)15-8-10-16(23-2)11-9-15/h8-11,17H,3-7,13-14H2,1-2H3/t17-/m1/s1
InChIKeyGAUVAQDJKQSGBZ-QGZVFWFLSA-N
MW351.47 g/mol
LogP2.70
Rot. Bonds6

About (2R)-N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-methylazepane-1-sulfonamide

(2R)-N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-methylazepane-1-sulfonamide (PubChem CID 35317057) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is (2R)-N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-methylazepane-1-sulfonamide.

Molecular Properties

Compound Name(2R)-N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-methylazepane-1-sulfonamide
PubChem CID35317057
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name(2R)-N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-methylazepane-1-sulfonamide
SMILESCOc1ccc([C@H]2CCCCCN2S(=O)(=O)N(C)CCC#N)cc1
InChIInChI=1S/C17H25N3O3S/c1-19(13-6-12-18)24(21,22)20-14-5-3-4-7-17(20)15-8-10-16(23-2)11-9-15/h8-11,17H,3-7,13-14H2,1-2H3/t17-/m1/s1
InChIKeyGAUVAQDJKQSGBZ-QGZVFWFLSA-N
XLogP2.70
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-2-(3-methoxyphenyl)-N-methylpyrrolidine-1-sulfonamide
CID 134060178
(2R)-2-(4-methoxyphenyl)-N-methyl-N-(2-methylpropyl)pyrrolidine-1-sulfonamide
CID 97260415
N,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide
CID 60570471
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
4-[2-(4-methoxyphenyl)azepan-1-yl]sulfonylmorpholine
CID 51335671
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146
(2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane
CID 95078922
1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane
CID 53096243
dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 26545109
4-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzamide
CID 27304150
3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 17490293

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-methylazepane-1-sulfonamide?
The IUPAC name of (2R)-N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-methylazepane-1-sulfonamide (CID 35317057) is (2R)-N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-methylazepane-1-sulfonamide.
What is the SMILES notation for (2R)-N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-methylazepane-1-sulfonamide?
The canonical SMILES for (2R)-N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-methylazepane-1-sulfonamide is COc1ccc([C@H]2CCCCCN2S(=O)(=O)N(C)CCC#N)cc1.
What is the InChIKey of (2R)-N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-methylazepane-1-sulfonamide?
The InChIKey is GAUVAQDJKQSGBZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-19(13-6-12-18)24(21,22)20-14-5-3-4-7-17(20)15-8-10-16(23-2)11-9-15/h8-11,17H,3-7,13-14H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-methylazepane-1-sulfonamide?
(2R)-N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-methylazepane-1-sulfonamide has a molecular weight of 351.47 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-methylazepane-1-sulfonamide is sourced from PubChem (CID 35317057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).