(2R)-N-benzyl-4-(5-chloro-2-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H23ClN2O5S — CID 125049312

IUPAC(2R)-N-benzyl-4-(5-chloro-2-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21
InChIInChI=1S/C24H23ClN2O5S/c1-2-31-21-13-12-18(25)14-23(21)33(29,30)27-16-22(32-20-11-7-6-10-19(20)27)24(28)26-15-17-8-4-3-5-9-17/h3-14,22H,2,15-16H2,1H3,(H,26,28)/t22-/m1/s1
InChIKeyPLTPZTUNSFULLX-JOCHJYFZSA-N
MW486.98 g/mol
LogP4.01
Rot. Bonds7

About (2R)-N-benzyl-4-(5-chloro-2-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-benzyl-4-(5-chloro-2-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125049312) has the molecular formula C24H23ClN2O5S and a molecular weight of 486.98 g/mol. Its IUPAC name is (2R)-N-benzyl-4-(5-chloro-2-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzyl-4-(5-chloro-2-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125049312
Molecular FormulaC24H23ClN2O5S
Molecular Weight486.98 g/mol
Exact Mass486.10
IUPAC Name(2R)-N-benzyl-4-(5-chloro-2-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21
InChIInChI=1S/C24H23ClN2O5S/c1-2-31-21-13-12-18(25)14-23(21)33(29,30)27-16-22(32-20-11-7-6-10-19(20)27)24(28)26-15-17-8-4-3-5-9-17/h3-14,22H,2,15-16H2,1H3,(H,26,28)/t22-/m1/s1
InChIKeyPLTPZTUNSFULLX-JOCHJYFZSA-N
XLogP4.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-benzyl-4-(5-chloro-2-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

N-benzyl-4-[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133163553
4-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43907197
N-[(3,4-diethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43875266
(2R)-N-benzyl-4-(2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125063059
(2R)-N-benzyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487263
(2S)-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677239
(2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080696
(2R)-N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125049673
N-[(4-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53283035
6-chloro-N-[(4-ethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43909635
(2R)-N-[(3-ethoxyphenyl)methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92681583
N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43877009

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-4-(5-chloro-2-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-benzyl-4-(5-chloro-2-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125049312) is (2R)-N-benzyl-4-(5-chloro-2-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzyl-4-(5-chloro-2-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-benzyl-4-(5-chloro-2-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCOc1ccc(Cl)cc1S(=O)(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21.
What is the InChIKey of (2R)-N-benzyl-4-(5-chloro-2-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is PLTPZTUNSFULLX-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23ClN2O5S/c1-2-31-21-13-12-18(25)14-23(21)33(29,30)27-16-22(32-20-11-7-6-10-19(20)27)24(28)26-15-17-8-4-3-5-9-17/h3-14,22H,2,15-16H2,1H3,(H,26,28)/t22-/m1/s1.
What are the key properties of (2R)-N-benzyl-4-(5-chloro-2-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-benzyl-4-(5-chloro-2-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 486.98 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-4-(5-chloro-2-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125049312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).