(2R)-N-(3,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-2-phenylacetamide

C25H27N3O4S2 — CID 40968697

IUPAC(2R)-N-(3,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-2-phenylacetamide
SMILESCc1cc(C)cc(NC(=O)[C@H](Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)c2ccccc2)c1
InChIInChI=1S/C25H27N3O4S2/c1-18-14-19(2)16-21(15-18)27-25(29)24(20-6-4-3-5-7-20)33-23-9-8-22(17-26-23)34(30,31)28-10-12-32-13-11-28/h3-9,14-17,24H,10-13H2,1-2H3,(H,27,29)/t24-/m1/s1
InChIKeyJTYVGNICVMWHOZ-XMMPIXPASA-N
MW497.64 g/mol
LogP4.19
Rot. Bonds7

About (2R)-N-(3,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-2-phenylacetamide

(2R)-N-(3,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-2-phenylacetamide (PubChem CID 40968697) has the molecular formula C25H27N3O4S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is (2R)-N-(3,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-(3,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-2-phenylacetamide
PubChem CID40968697
Molecular FormulaC25H27N3O4S2
Molecular Weight497.64 g/mol
Exact Mass497.14
IUPAC Name(2R)-N-(3,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-2-phenylacetamide
SMILESCc1cc(C)cc(NC(=O)[C@H](Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)c2ccccc2)c1
InChIInChI=1S/C25H27N3O4S2/c1-18-14-19(2)16-21(15-18)27-25(29)24(20-6-4-3-5-7-20)33-23-9-8-22(17-26-23)34(30,31)28-10-12-32-13-11-28/h3-9,14-17,24H,10-13H2,1-2H3,(H,27,29)/t24-/m1/s1
InChIKeyJTYVGNICVMWHOZ-XMMPIXPASA-N
XLogP4.19
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 17429620
(2R)-N-benzhydryl-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 40919685
(2R)-N-(4-morpholin-4-ylsulfonylphenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 1320672
(2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
CID 41361926
N-(3-chloro-4-fluorophenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46629867
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7774852
N-(2,6-difluorophenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46617051
(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 41088397
ethyl (2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propanoate
CID 52511353
(2S)-N,N-dimethyl-2-phenyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7602936
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 7774854
N-(3,5-dimethylphenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 1077896

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-2-phenylacetamide?
The IUPAC name of (2R)-N-(3,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-2-phenylacetamide (CID 40968697) is (2R)-N-(3,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-2-phenylacetamide.
What is the SMILES notation for (2R)-N-(3,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-2-phenylacetamide?
The canonical SMILES for (2R)-N-(3,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-2-phenylacetamide is Cc1cc(C)cc(NC(=O)[C@H](Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)c2ccccc2)c1.
What is the InChIKey of (2R)-N-(3,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-2-phenylacetamide?
The InChIKey is JTYVGNICVMWHOZ-XMMPIXPASA-N. The full InChI is InChI=1S/C25H27N3O4S2/c1-18-14-19(2)16-21(15-18)27-25(29)24(20-6-4-3-5-7-20)33-23-9-8-22(17-26-23)34(30,31)28-10-12-32-13-11-28/h3-9,14-17,24H,10-13H2,1-2H3,(H,27,29)/t24-/m1/s1.
What are the key properties of (2R)-N-(3,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-2-phenylacetamide?
(2R)-N-(3,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-2-phenylacetamide has a molecular weight of 497.64 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 40968697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).