ethyl 4-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-chlorobenzoate

C24H21ClN2O6S — CID 43876182

IUPACethyl 4-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c(Cl)c1
InChIInChI=1S/C24H21ClN2O6S/c1-2-32-24(29)16-12-13-19(18(25)14-16)26-23(28)22-15-27(20-10-6-7-11-21(20)33-22)34(30,31)17-8-4-3-5-9-17/h3-14,22H,2,15H2,1H3,(H,26,28)
InChIKeySUWUPUWGVLZTLP-UHFFFAOYSA-N
MW500.96 g/mol
LogP4.11
Rot. Bonds6

About ethyl 4-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-chlorobenzoate

ethyl 4-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-chlorobenzoate (PubChem CID 43876182) has the molecular formula C24H21ClN2O6S and a molecular weight of 500.96 g/mol. Its IUPAC name is ethyl 4-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-chlorobenzoate
PubChem CID43876182
Molecular FormulaC24H21ClN2O6S
Molecular Weight500.96 g/mol
Exact Mass500.08
IUPAC Nameethyl 4-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c(Cl)c1
InChIInChI=1S/C24H21ClN2O6S/c1-2-32-24(29)16-12-13-19(18(25)14-16)26-23(28)22-15-27(20-10-6-7-11-21(20)33-22)34(30,31)17-8-4-3-5-9-17/h3-14,22H,2,15H2,1H3,(H,26,28)
InChIKeySUWUPUWGVLZTLP-UHFFFAOYSA-N
XLogP4.11
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-chlorobenzoate with MolForge

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Related Compounds

(2S)-4-(benzenesulfonyl)-N-(2-chlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080050
ethyl 4-[[(2S)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 95080847
4-(benzenesulfonyl)-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096461
4-(benzenesulfonyl)-N-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096458
ethyl 2-[[(2R)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 95080852
4-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096495
(2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080072
(2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080090
(2R)-N-(2,5-dichlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41168629
ethyl 3-methyl-4-[[(2S)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate
CID 94021983
(2R)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178473
(2S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178474

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-chlorobenzoate?
The IUPAC name of ethyl 4-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-chlorobenzoate (CID 43876182) is ethyl 4-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-chlorobenzoate.
What is the SMILES notation for ethyl 4-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-chlorobenzoate?
The canonical SMILES for ethyl 4-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-chlorobenzoate is CCOC(=O)c1ccc(NC(=O)C2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c(Cl)c1.
What is the InChIKey of ethyl 4-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-chlorobenzoate?
The InChIKey is SUWUPUWGVLZTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O6S/c1-2-32-24(29)16-12-13-19(18(25)14-16)26-23(28)22-15-27(20-10-6-7-11-21(20)33-22)34(30,31)17-8-4-3-5-9-17/h3-14,22H,2,15H2,1H3,(H,26,28).
What are the key properties of ethyl 4-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-chlorobenzoate?
ethyl 4-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-chlorobenzoate has a molecular weight of 500.96 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-chlorobenzoate is sourced from PubChem (CID 43876182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).