(2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide

C22H29N3O4S2 — CID 41361926

IUPAC(2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
SMILESCCC[C@H](NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccccc1
InChIInChI=1S/C22H29N3O4S2/c1-3-7-20(18-8-5-4-6-9-18)24-22(26)17(2)30-21-11-10-19(16-23-21)31(27,28)25-12-14-29-15-13-25/h4-6,8-11,16-17,20H,3,7,12-15H2,1-2H3,(H,24,26)/t17-,20-/m0/s1
InChIKeyIOZLTCBWHVXUQF-PXNSSMCTSA-N
MW463.63 g/mol
LogP3.24
Rot. Bonds9

About (2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide

(2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide (PubChem CID 41361926) has the molecular formula C22H29N3O4S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is (2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
PubChem CID41361926
Molecular FormulaC22H29N3O4S2
Molecular Weight463.63 g/mol
Exact Mass463.16
IUPAC Name(2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
SMILESCCC[C@H](NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccccc1
InChIInChI=1S/C22H29N3O4S2/c1-3-7-20(18-8-5-4-6-9-18)24-22(26)17(2)30-21-11-10-19(16-23-21)31(27,28)25-12-14-29-15-13-25/h4-6,8-11,16-17,20H,3,7,12-15H2,1-2H3,(H,24,26)/t17-,20-/m0/s1
InChIKeyIOZLTCBWHVXUQF-PXNSSMCTSA-N
XLogP3.24
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
CID 25408598
(2R)-N-benzhydryl-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 40919685
2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(1-phenylbutyl)propanamide
CID 45352159
ethyl (2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propanoate
CID 52511353
N-(2,6-difluorophenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46617051
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7774852
(2S)-N-propan-2-yl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 39965753
(2R)-N-(3,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-2-phenylacetamide
CID 40968697
N-(3-chloro-4-fluorophenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 46629867
(2S)-1-(4-fluorophenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
CID 38974194
4-[[6-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-3-pyridinyl]sulfonyl]morpholine
CID 7774902
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 7774854

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide?
The IUPAC name of (2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide (CID 41361926) is (2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide.
What is the SMILES notation for (2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide?
The canonical SMILES for (2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide is CCC[C@H](NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccccc1.
What is the InChIKey of (2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide?
The InChIKey is IOZLTCBWHVXUQF-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H29N3O4S2/c1-3-7-20(18-8-5-4-6-9-18)24-22(26)17(2)30-21-11-10-19(16-23-21)31(27,28)25-12-14-29-15-13-25/h4-6,8-11,16-17,20H,3,7,12-15H2,1-2H3,(H,24,26)/t17-,20-/m0/s1.
What are the key properties of (2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide?
(2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide has a molecular weight of 463.63 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide is sourced from PubChem (CID 41361926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).