N-(5-chloro-2-phenoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H19ClN2O5S — CID 43924942

IUPACN-(5-chloro-2-phenoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)Oc2ccccc21
InChIInChI=1S/C22H19ClN2O5S/c1-31(27,28)25-14-21(30-20-10-6-5-9-18(20)25)22(26)24-17-13-15(23)11-12-19(17)29-16-7-3-2-4-8-16/h2-13,21H,14H2,1H3,(H,24,26)
InChIKeyGXBFPIGBTXHNDA-UHFFFAOYSA-N
MW458.92 g/mol
LogP4.30
Rot. Bonds5

About N-(5-chloro-2-phenoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-(5-chloro-2-phenoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43924942) has the molecular formula C22H19ClN2O5S and a molecular weight of 458.92 g/mol. Its IUPAC name is N-(5-chloro-2-phenoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-phenoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43924942
Molecular FormulaC22H19ClN2O5S
Molecular Weight458.92 g/mol
Exact Mass458.07
IUPAC NameN-(5-chloro-2-phenoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)Oc2ccccc21
InChIInChI=1S/C22H19ClN2O5S/c1-31(27,28)25-14-21(30-20-10-6-5-9-18(20)25)22(26)24-17-13-15(23)11-12-19(17)29-16-7-3-2-4-8-16/h2-13,21H,14H2,1H3,(H,24,26)
InChIKeyGXBFPIGBTXHNDA-UHFFFAOYSA-N
XLogP4.30
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38104767
(2R)-5-methylsulfonyl-N-(2-phenoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38099517
(2R)-N-(2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92683675
(2S)-6-chloro-N-(2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491385
(2R)-N-(3-chloro-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28576822
(2S)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672530
(2S)-N-(2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490307
N-(2-benzoyl-4-chlorophenyl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43885553
4-methylsulfonyl-N-(2-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53283787
(2S)-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677239
N-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43926091
N-(4-bromo-2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43876012

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-phenoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(5-chloro-2-phenoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43924942) is N-(5-chloro-2-phenoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(5-chloro-2-phenoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(5-chloro-2-phenoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N1CC(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)Oc2ccccc21.
What is the InChIKey of N-(5-chloro-2-phenoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GXBFPIGBTXHNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5S/c1-31(27,28)25-14-21(30-20-10-6-5-9-18(20)25)22(26)24-17-13-15(23)11-12-19(17)29-16-7-3-2-4-8-16/h2-13,21H,14H2,1H3,(H,24,26).
What are the key properties of N-(5-chloro-2-phenoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(5-chloro-2-phenoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 458.92 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-phenoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43924942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).