5-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-7-methyl-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione

C18H18ClN3O5S — CID 22271397

IUPAC5-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-7-methyl-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione
SMILESCc1cn(Cc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c(=O)c2[nH]c(=O)oc12
InChIInChI=1S/C18H18ClN3O5S/c1-11-9-21(17(23)15-16(11)27-18(24)20-15)10-12-8-13(4-5-14(12)19)28(25,26)22-6-2-3-7-22/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,20,24)
InChIKeyWGAODEDLGYMXJS-UHFFFAOYSA-N
MW423.88 g/mol
LogP2.08
Rot. Bonds4

About 5-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-7-methyl-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione

5-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-7-methyl-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione (PubChem CID 22271397) has the molecular formula C18H18ClN3O5S and a molecular weight of 423.88 g/mol. Its IUPAC name is 5-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-7-methyl-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione.

Molecular Properties

Compound Name5-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-7-methyl-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione
PubChem CID22271397
Molecular FormulaC18H18ClN3O5S
Molecular Weight423.88 g/mol
Exact Mass423.07
IUPAC Name5-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-7-methyl-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione
SMILESCc1cn(Cc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c(=O)c2[nH]c(=O)oc12
InChIInChI=1S/C18H18ClN3O5S/c1-11-9-21(17(23)15-16(11)27-18(24)20-15)10-12-8-13(4-5-14(12)19)28(25,26)22-6-2-3-7-22/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,20,24)
InChIKeyWGAODEDLGYMXJS-UHFFFAOYSA-N
XLogP2.08
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one
CID 110760633
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CID 646959
1-(4-chloro-3-methylphenyl)sulfonyl-4-[(2-chlorophenyl)methyl]piperazine
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1-(2-chloro-5-methylsulfonylphenyl)sulfonylpyrrolidine
CID 35289014
(2-methyl-4-piperidin-1-ylsulfonylphenyl)methanamine
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CID 697773
2-chloro-5-pyrrolidin-1-ylsulfonylaniline
CID 2963514
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 28590197
1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine
CID 4885054
5-(azepan-1-ylsulfonyl)-2-chloro-N-(2-ethyl-6-methylphenyl)benzamide
CID 28590817
2-methyl-4-piperidin-1-ylsulfonylphenol
CID 138059728
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 33339009

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-7-methyl-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione?
The IUPAC name of 5-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-7-methyl-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione (CID 22271397) is 5-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-7-methyl-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione.
What is the SMILES notation for 5-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-7-methyl-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione?
The canonical SMILES for 5-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-7-methyl-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione is Cc1cn(Cc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c(=O)c2[nH]c(=O)oc12.
What is the InChIKey of 5-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-7-methyl-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione?
The InChIKey is WGAODEDLGYMXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5S/c1-11-9-21(17(23)15-16(11)27-18(24)20-15)10-12-8-13(4-5-14(12)19)28(25,26)22-6-2-3-7-22/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,20,24).
What are the key properties of 5-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-7-methyl-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione?
5-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-7-methyl-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione has a molecular weight of 423.88 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]-7-methyl-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione is sourced from PubChem (CID 22271397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).