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

C19H21ClN2O5S — CID 43909635

IUPAC6-chloro-N-[(4-ethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1ccc(CNC(=O)C2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C19H21ClN2O5S/c1-3-26-15-7-4-13(5-8-15)11-21-19(23)18-12-22(28(2,24)25)16-10-14(20)6-9-17(16)27-18/h4-10,18H,3,11-12H2,1-2H3,(H,21,23)
InChIKeyFJYZVKNOQRZMFU-UHFFFAOYSA-N
MW424.91 g/mol
LogP2.58
Rot. Bonds6

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

6-chloro-N-[(4-ethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43909635) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is 6-chloro-N-[(4-ethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4-ethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43909635
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Name6-chloro-N-[(4-ethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1ccc(CNC(=O)C2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C19H21ClN2O5S/c1-3-26-15-7-4-13(5-8-15)11-21-19(23)18-12-22(28(2,24)25)16-10-14(20)6-9-17(16)27-18/h4-10,18H,3,11-12H2,1-2H3,(H,21,23)
InChIKeyFJYZVKNOQRZMFU-UHFFFAOYSA-N
XLogP2.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-6-chloro-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28577537
6-chloro-4-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53284716
(2R)-N-benzyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487263
6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919791
(2R)-6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491583
6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43921930
(2S)-6-chloro-4-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490016
(2S)-6-chloro-4-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28572068
(2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28635302
(2S)-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677239
(2R)-6-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99644716
N-[(3-ethoxyphenyl)methyl]-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46775705

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-ethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-N-[(4-ethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43909635) is 6-chloro-N-[(4-ethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4-ethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(4-ethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCOc1ccc(CNC(=O)C2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1.
What is the InChIKey of 6-chloro-N-[(4-ethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is FJYZVKNOQRZMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-3-26-15-7-4-13(5-8-15)11-21-19(23)18-12-22(28(2,24)25)16-10-14(20)6-9-17(16)27-18/h4-10,18H,3,11-12H2,1-2H3,(H,21,23).
What are the key properties of 6-chloro-N-[(4-ethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-chloro-N-[(4-ethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 424.91 g/mol, XLogP of 2.58, 6 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)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43909635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).