6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H19ClN2O5S — CID 43919791

IUPAC6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1ccc(NC(=O)C2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-3-25-14-7-5-13(6-8-14)20-18(22)17-11-21(27(2,23)24)15-10-12(19)4-9-16(15)26-17/h4-10,17H,3,11H2,1-2H3,(H,20,22)
InChIKeyUAHADZPHHUKSIC-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.90
Rot. Bonds5

About 6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43919791) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is 6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43919791
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1ccc(NC(=O)C2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-3-25-14-7-5-13(6-8-14)20-18(22)17-11-21(27(2,23)24)15-10-12(19)4-9-16(15)26-17/h4-10,17H,3,11H2,1-2H3,(H,20,22)
InChIKeyUAHADZPHHUKSIC-UHFFFAOYSA-N
XLogP2.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-6-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99644716
(2S)-6-chloro-N-(4-ethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672870
6-chloro-N-[(4-ethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43909635
(2R)-6-chloro-4-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125074198
(2S)-6-chloro-N-(4-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491401
(2S)-6-chloro-N-(4-iodophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490863
(2S)-6-chloro-N-(3,5-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490909
(2R)-6-chloro-4-methylsulfonyl-N-naphthalen-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28568245
6-chloro-N-(3,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43925077
6-chloro-N-(3,4-difluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43925030
(2S)-6-chloro-4-methylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99644478
(2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490667

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43919791) is 6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCOc1ccc(NC(=O)C2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1.
What is the InChIKey of 6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is UAHADZPHHUKSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-3-25-14-7-5-13(6-8-14)20-18(22)17-11-21(27(2,23)24)15-10-12(19)4-9-16(15)26-17/h4-10,17H,3,11H2,1-2H3,(H,20,22).
What are the key properties of 6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 410.88 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43919791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).