2-(5-chlorothiophen-2-yl)-N-[1-[(2S,3S)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide

C21H30ClN3O5S2 — CID 90946496

IUPAC2-(5-chlorothiophen-2-yl)-N-[1-[(2S,3S)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide
SMILESCC[C@H](C)[C@@H](C(=O)N1CCOCC1)N1CC=C(NS(=O)(=O)CC(C)c2ccc(Cl)s2)C1=O
InChIInChI=1S/C21H30ClN3O5S2/c1-4-14(2)19(21(27)24-9-11-30-12-10-24)25-8-7-16(20(25)26)23-32(28,29)13-15(3)17-5-6-18(22)31-17/h5-7,14-15,19,23H,4,8-13H2,1-3H3/t14-,15?,19-/m0/s1
InChIKeyFYQCOEOYEXGGCB-OCGXIWQUSA-N
MW504.07 g/mol
LogP2.42
Rot. Bonds9

About 2-(5-chlorothiophen-2-yl)-N-[1-[(2S,3S)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide

2-(5-chlorothiophen-2-yl)-N-[1-[(2S,3S)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide (PubChem CID 90946496) has the molecular formula C21H30ClN3O5S2 and a molecular weight of 504.07 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[1-[(2S,3S)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[1-[(2S,3S)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide
PubChem CID90946496
Molecular FormulaC21H30ClN3O5S2
Molecular Weight504.07 g/mol
Exact Mass503.13
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[1-[(2S,3S)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide
SMILESCC[C@H](C)[C@@H](C(=O)N1CCOCC1)N1CC=C(NS(=O)(=O)CC(C)c2ccc(Cl)s2)C1=O
InChIInChI=1S/C21H30ClN3O5S2/c1-4-14(2)19(21(27)24-9-11-30-12-10-24)25-8-7-16(20(25)26)23-32(28,29)13-15(3)17-5-6-18(22)31-17/h5-7,14-15,19,23H,4,8-13H2,1-3H3/t14-,15?,19-/m0/s1
InChIKeyFYQCOEOYEXGGCB-OCGXIWQUSA-N
XLogP2.42
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.07
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-(5-chlorothiophen-2-yl)propylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N,N-dimethylbenzamide
CID 91506939
2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide
CID 91091347
2-(4-chlorophenyl)-N-[(3S)-1-[(2S,3S)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]-2-oxoethanesulfonamide
CID 58677244
2-[(2R,3R)-1-[10-[(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 7073947
4-methyl-N-[(2S,3S)-3-methyl-1-[16-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide
CID 124600522
methyl 2-(5-chlorothiophen-2-yl)-3-morpholin-4-ylpropanoate
CID 117240898
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 46401617
4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 3110901
4-methyl-N-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]benzenesulfonamide
CID 27241664
N-(3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl)-4-methylbenzenesulfonamide
CID 134917744
2-(5-chlorothiophen-2-yl)-N-[1-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 90933936
(2R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-N-hydroxy-5-methyl-3-(morpholine-4-carbonyl)hexanamide
CID 142170821

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[1-[(2S,3S)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[1-[(2S,3S)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide (CID 90946496) is 2-(5-chlorothiophen-2-yl)-N-[1-[(2S,3S)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[1-[(2S,3S)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[1-[(2S,3S)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide is CC[C@H](C)[C@@H](C(=O)N1CCOCC1)N1CC=C(NS(=O)(=O)CC(C)c2ccc(Cl)s2)C1=O.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[1-[(2S,3S)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide?
The InChIKey is FYQCOEOYEXGGCB-OCGXIWQUSA-N. The full InChI is InChI=1S/C21H30ClN3O5S2/c1-4-14(2)19(21(27)24-9-11-30-12-10-24)25-8-7-16(20(25)26)23-32(28,29)13-15(3)17-5-6-18(22)31-17/h5-7,14-15,19,23H,4,8-13H2,1-3H3/t14-,15?,19-/m0/s1.
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[1-[(2S,3S)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide?
2-(5-chlorothiophen-2-yl)-N-[1-[(2S,3S)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide has a molecular weight of 504.07 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[1-[(2S,3S)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide is sourced from PubChem (CID 90946496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).