(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

C21H19ClN2O5S — CID 16571218

IUPAC(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESCc1cc(COC(=O)c2cc(S(=O)(=O)N3CCCc4ccccc43)ccc2Cl)on1
InChIInChI=1S/C21H19ClN2O5S/c1-14-11-16(29-23-14)13-28-21(25)18-12-17(8-9-19(18)22)30(26,27)24-10-4-6-15-5-2-3-7-20(15)24/h2-3,5,7-9,11-12H,4,6,10,13H2,1H3
InChIKeyXWSBHHZVPVAIPO-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.13
Rot. Bonds5

About (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (PubChem CID 16571218) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
PubChem CID16571218
Molecular FormulaC21H19ClN2O5S
Molecular Weight446.91 g/mol
Exact Mass446.07
IUPAC Name(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESCc1cc(COC(=O)c2cc(S(=O)(=O)N3CCCc4ccccc43)ccc2Cl)on1
InChIInChI=1S/C21H19ClN2O5S/c1-14-11-16(29-23-14)13-28-21(25)18-12-17(8-9-19(18)22)30(26,27)24-10-4-6-15-5-2-3-7-20(15)24/h2-3,5,7-9,11-12H,4,6,10,13H2,1H3
InChIKeyXWSBHHZVPVAIPO-UHFFFAOYSA-N
XLogP4.13
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2342108
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
CID 48731232
N-butyl-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 18106238
ethyl N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamate
CID 58794318
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2485739
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2122325
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3955976
(5-methyl-1,2-oxazol-3-yl)methyl 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 28583082
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 7938499
2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 56504178
[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 55589053
N-(3-acetamidophenyl)-2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 26114555

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (CID 16571218) is (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.
What is the SMILES notation for (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The canonical SMILES for (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is Cc1cc(COC(=O)c2cc(S(=O)(=O)N3CCCc4ccccc43)ccc2Cl)on1.
What is the InChIKey of (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The InChIKey is XWSBHHZVPVAIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c1-14-11-16(29-23-14)13-28-21(25)18-12-17(8-9-19(18)22)30(26,27)24-10-4-6-15-5-2-3-7-20(15)24/h2-3,5,7-9,11-12H,4,6,10,13H2,1H3.
What are the key properties of (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate has a molecular weight of 446.91 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is sourced from PubChem (CID 16571218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).