1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one

C17H16ClN5O5S — CID 22328493

IUPAC1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one
SMILESCn1nnn(Cc2c(S(C)(=O)=O)ccc(C(=O)c3cnoc3C3CC3)c2Cl)c1=O
InChIInChI=1S/C17H16ClN5O5S/c1-22-17(25)23(21-20-22)8-12-13(29(2,26)27)6-5-10(14(12)18)15(24)11-7-19-28-16(11)9-3-4-9/h5-7,9H,3-4,8H2,1-2H3
InChIKeyHJUGTCPBIYRODB-UHFFFAOYSA-N
MW437.87 g/mol
LogP1.18
Rot. Bonds6

About 1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one

1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one (PubChem CID 22328493) has the molecular formula C17H16ClN5O5S and a molecular weight of 437.87 g/mol. Its IUPAC name is 1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one
PubChem CID22328493
Molecular FormulaC17H16ClN5O5S
Molecular Weight437.87 g/mol
Exact Mass437.06
IUPAC Name1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one
SMILESCn1nnn(Cc2c(S(C)(=O)=O)ccc(C(=O)c3cnoc3C3CC3)c2Cl)c1=O
InChIInChI=1S/C17H16ClN5O5S/c1-22-17(25)23(21-20-22)8-12-13(29(2,26)27)6-5-10(14(12)18)15(24)11-7-19-28-16(11)9-3-4-9/h5-7,9H,3-4,8H2,1-2H3
InChIKeyHJUGTCPBIYRODB-UHFFFAOYSA-N
XLogP1.18
TPSA129.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.87
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one with MolForge

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Related Compounds

4-[2-Chloro-4-(methylsulphonyl)benzoyl]-5-cyclopropylisoxazole
CID 15452204
[2-Chloro-4-methylsulfanyl-3-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18950261
2-[[2-Chloro-3-(5-cyclopropyl-3-methylsulfanyl-1,2-oxazole-4-carbonyl)phenyl]methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazol-3-one
CID 20748323
5-[3-Chloro-4-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]sulfanyl-2,4-dimethyl-1,2,4-triazol-3-one
CID 22723919
(4-Tert-butylsulfonyl-2-chlorophenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 53653658
(4-Chloro-2-methylsulfonyl-3-prop-1-en-2-ylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 53879877
N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfanylphenyl]methyl]-N-methylmethanesulfonamide
CID 54015446
2-Chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylbenzonitrile
CID 54081112
N-[[6-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methylsulfonylphenyl]methyl]-N-methylmethanesulfonamide
CID 54127088
(2-Chloro-4-propan-2-ylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54423775
[2-Chloro-4-methylsulfonyl-3-(tetrazol-2-ylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 69795702
[2-Chloro-4-methylsulfonyl-3-(tetrazol-1-ylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 69798468

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one (CID 22328493) is 1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one is Cn1nnn(Cc2c(S(C)(=O)=O)ccc(C(=O)c3cnoc3C3CC3)c2Cl)c1=O.
What is the InChIKey of 1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one?
The InChIKey is HJUGTCPBIYRODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O5S/c1-22-17(25)23(21-20-22)8-12-13(29(2,26)27)6-5-10(14(12)18)15(24)11-7-19-28-16(11)9-3-4-9/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one?
1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one has a molecular weight of 437.87 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 22328493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).