2-(2-cyanophenyl)sulfanyl-N-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide

C27H25N3O4S — CID 2961619

IUPAC2-(2-cyanophenyl)sulfanyl-N-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide
SMILESCc1cc(OCC(=O)N2CCOCC2)ccc1NC(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C27H25N3O4S/c1-19-16-21(34-18-26(31)30-12-14-33-15-13-30)10-11-23(19)29-27(32)22-7-3-5-9-25(22)35-24-8-4-2-6-20(24)17-28/h2-11,16H,12-15,18H2,1H3,(H,29,32)
InChIKeyWIMDKWNCFMBEKX-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.51
Rot. Bonds7

About 2-(2-cyanophenyl)sulfanyl-N-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide

2-(2-cyanophenyl)sulfanyl-N-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide (PubChem CID 2961619) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-(2-cyanophenyl)sulfanyl-N-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide.

Molecular Properties

Compound Name2-(2-cyanophenyl)sulfanyl-N-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide
PubChem CID2961619
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name2-(2-cyanophenyl)sulfanyl-N-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide
SMILESCc1cc(OCC(=O)N2CCOCC2)ccc1NC(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C27H25N3O4S/c1-19-16-21(34-18-26(31)30-12-14-33-15-13-30)10-11-23(19)29-27(32)22-7-3-5-9-25(22)35-24-8-4-2-6-20(24)17-28/h2-11,16H,12-15,18H2,1H3,(H,29,32)
InChIKeyWIMDKWNCFMBEKX-UHFFFAOYSA-N
XLogP4.51
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-4-(2-morpholin-4-yl-2-oxoethoxy)benzonitrile
CID 78952730
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4856275
3-[[2-(2-cyanophenyl)sulfanylbenzoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55784676
2-(2-cyanophenyl)sulfanyl-N-(3,5-dimethylphenyl)benzamide
CID 43008037
3-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345281
2-(4-isocyanato-3-methylphenoxy)-1-morpholin-4-ylethanone
CID 169354502
2-(3-acetylphenoxy)-1-morpholin-4-ylethanone
CID 685737
[2-(2-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4858745
N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide
CID 9252709
2-(2-cyanophenyl)sulfanyl-N-phenylbenzamide
CID 1471282
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
2-(3-methyl-4-propan-2-ylphenoxy)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 35326706

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide?
The IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide (CID 2961619) is 2-(2-cyanophenyl)sulfanyl-N-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide.
What is the SMILES notation for 2-(2-cyanophenyl)sulfanyl-N-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide?
The canonical SMILES for 2-(2-cyanophenyl)sulfanyl-N-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide is Cc1cc(OCC(=O)N2CCOCC2)ccc1NC(=O)c1ccccc1Sc1ccccc1C#N.
What is the InChIKey of 2-(2-cyanophenyl)sulfanyl-N-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide?
The InChIKey is WIMDKWNCFMBEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-19-16-21(34-18-26(31)30-12-14-33-15-13-30)10-11-23(19)29-27(32)22-7-3-5-9-25(22)35-24-8-4-2-6-20(24)17-28/h2-11,16H,12-15,18H2,1H3,(H,29,32).
What are the key properties of 2-(2-cyanophenyl)sulfanyl-N-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide?
2-(2-cyanophenyl)sulfanyl-N-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide has a molecular weight of 487.58 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenyl)sulfanyl-N-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzamide is sourced from PubChem (CID 2961619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).