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

C25H23ClN2O6S — CID 43908170

IUPACethyl 4-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1Cl
InChIInChI=1S/C25H23ClN2O6S/c1-2-33-25(30)19-13-12-18(14-20(19)26)27-24(29)23-15-28(21-10-6-7-11-22(21)34-23)35(31,32)16-17-8-4-3-5-9-17/h3-14,23H,2,15-16H2,1H3,(H,27,29)
InChIKeyADIDQRCDFIHLHA-UHFFFAOYSA-N
MW514.99 g/mol
LogP4.25
Rot. Bonds7

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

ethyl 4-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-2-chlorobenzoate (PubChem CID 43908170) has the molecular formula C25H23ClN2O6S and a molecular weight of 514.99 g/mol. Its IUPAC name is ethyl 4-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-2-chlorobenzoate
PubChem CID43908170
Molecular FormulaC25H23ClN2O6S
Molecular Weight514.99 g/mol
Exact Mass514.10
IUPAC Nameethyl 4-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1Cl
InChIInChI=1S/C25H23ClN2O6S/c1-2-33-25(30)19-13-12-18(14-20(19)26)27-24(29)23-15-28(21-10-6-7-11-22(21)34-23)35(31,32)16-17-8-4-3-5-9-17/h3-14,23H,2,15-16H2,1H3,(H,27,29)
InChIKeyADIDQRCDFIHLHA-UHFFFAOYSA-N
XLogP4.25
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.99
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-chloro-4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 28578245
methyl 2-[[(2S)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4,5-dimethoxybenzoate
CID 98054372
(2R)-4-benzylsulfonyl-N-[4-(phenylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054821
4-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096495
(2S)-N-[4-(1-adamantyl)phenyl]-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054298
4-benzylsulfonyl-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43916849
(2S)-4-benzylsulfonyl-N-[(1R)-1-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94018577
ethyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzoate
CID 132761823
(2S)-4-benzylsulfonyl-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054390
4-benzylsulfonyl-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53282998
ethyl 4-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-chlorobenzoate
CID 43876182
(2S)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672530

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-2-chlorobenzoate?
The IUPAC name of ethyl 4-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-2-chlorobenzoate (CID 43908170) is ethyl 4-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-2-chlorobenzoate.
What is the SMILES notation for ethyl 4-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-2-chlorobenzoate?
The canonical SMILES for ethyl 4-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-2-chlorobenzoate is CCOC(=O)c1ccc(NC(=O)C2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1Cl.
What is the InChIKey of ethyl 4-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-2-chlorobenzoate?
The InChIKey is ADIDQRCDFIHLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O6S/c1-2-33-25(30)19-13-12-18(14-20(19)26)27-24(29)23-15-28(21-10-6-7-11-22(21)34-23)35(31,32)16-17-8-4-3-5-9-17/h3-14,23H,2,15-16H2,1H3,(H,27,29).
What are the key properties of ethyl 4-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-2-chlorobenzoate?
ethyl 4-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-2-chlorobenzoate has a molecular weight of 514.99 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-2-chlorobenzoate is sourced from PubChem (CID 43908170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).