N-(3-chloro-4-methylphenyl)-3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide

C21H27ClN4O4S — CID 69149344

IUPACN-(3-chloro-4-methylphenyl)-3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
SMILESCc1ccc(NC(=O)CCN2CC3CN(S(=O)(=O)c4c(C)noc4C)CC3C2)cc1Cl
InChIInChI=1S/C21H27ClN4O4S/c1-13-4-5-18(8-19(13)22)23-20(27)6-7-25-9-16-11-26(12-17(16)10-25)31(28,29)21-14(2)24-30-15(21)3/h4-5,8,16-17H,6-7,9-12H2,1-3H3,(H,23,27)
InChIKeyBGTGXGFSKOVOEG-UHFFFAOYSA-N
MW466.99 g/mol
LogP2.83
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide

N-(3-chloro-4-methylphenyl)-3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide (PubChem CID 69149344) has the molecular formula C21H27ClN4O4S and a molecular weight of 466.99 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
PubChem CID69149344
Molecular FormulaC21H27ClN4O4S
Molecular Weight466.99 g/mol
Exact Mass466.14
IUPAC NameN-(3-chloro-4-methylphenyl)-3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
SMILESCc1ccc(NC(=O)CCN2CC3CN(S(=O)(=O)c4c(C)noc4C)CC3C2)cc1Cl
InChIInChI=1S/C21H27ClN4O4S/c1-13-4-5-18(8-19(13)22)23-20(27)6-7-25-9-16-11-26(12-17(16)10-25)31(28,29)21-14(2)24-30-15(21)3/h4-5,8,16-17H,6-7,9-12H2,1-3H3,(H,23,27)
InChIKeyBGTGXGFSKOVOEG-UHFFFAOYSA-N
XLogP2.83
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69148450
N-(3-chloro-4-methylphenyl)-3-[5-(1,3,5-trimethylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69148660
N-(3-chloro-4-methylphenyl)-3-[5-(2,4,6-trifluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69149034
N-(3-chloro-4-methylphenyl)-3-[5-(3-methylpyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69148071
N-(3-chloro-4-methylphenyl)-3-[5-(3-chloropyridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69145989
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 69146912
N-(3-chloro-4-cyanophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 26715661
(3S)-N-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 27896491
N-(3-chloro-4-methylphenyl)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide;2,2,2-trifluoroacetic acid
CID 69479187
N-(3-chloro-4-methylphenyl)-3-[5-(4-methoxy-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69146519
N-(5-chloro-2-methylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 26692913
N-(4-bromo-3-methylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 15990507

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide (CID 69149344) is N-(3-chloro-4-methylphenyl)-3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide is Cc1ccc(NC(=O)CCN2CC3CN(S(=O)(=O)c4c(C)noc4C)CC3C2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide?
The InChIKey is BGTGXGFSKOVOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O4S/c1-13-4-5-18(8-19(13)22)23-20(27)6-7-25-9-16-11-26(12-17(16)10-25)31(28,29)21-14(2)24-30-15(21)3/h4-5,8,16-17H,6-7,9-12H2,1-3H3,(H,23,27).
What are the key properties of N-(3-chloro-4-methylphenyl)-3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide?
N-(3-chloro-4-methylphenyl)-3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide has a molecular weight of 466.99 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide is sourced from PubChem (CID 69149344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).