(2S)-6-chloro-4-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H22ClN3O6S — CID 28565406

IUPAC(2S)-6-chloro-4-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)N2CCOCC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C21H22ClN3O6S/c1-32(28,29)25-13-19(31-18-7-6-14(22)12-17(18)25)20(26)23-16-5-3-2-4-15(16)21(27)24-8-10-30-11-9-24/h2-7,12,19H,8-11,13H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeyYONMUORHRXFKII-IBGZPJMESA-N
MW479.94 g/mol
LogP1.98
Rot. Bonds4

About (2S)-6-chloro-4-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-6-chloro-4-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 28565406) has the molecular formula C21H22ClN3O6S and a molecular weight of 479.94 g/mol. Its IUPAC name is (2S)-6-chloro-4-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-chloro-4-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID28565406
Molecular FormulaC21H22ClN3O6S
Molecular Weight479.94 g/mol
Exact Mass479.09
IUPAC Name(2S)-6-chloro-4-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)N2CCOCC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C21H22ClN3O6S/c1-32(28,29)25-13-19(31-18-7-6-14(22)12-17(18)25)20(26)23-16-5-3-2-4-15(16)21(27)24-8-10-30-11-9-24/h2-7,12,19H,8-11,13H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeyYONMUORHRXFKII-IBGZPJMESA-N
XLogP1.98
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-chloro-5-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43925266
(2S)-4-(4-chlorophenyl)sulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 124561409
(2S)-6-chloro-N-(2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491385
ethyl 2-[[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 92646712
N-[2-(butan-2-ylcarbamoyl)phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43905894
(2R)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30398455
(2S)-4-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92647076
N-(2-benzoyl-4-chlorophenyl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43885553
[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 93490178
(2S)-6-chloro-4-methylsulfonyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492000
(2S)-6-chloro-N-[2-(3-methoxypropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92683974
(2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491947

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-4-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-6-chloro-4-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 28565406) is (2S)-6-chloro-4-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-6-chloro-4-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-6-chloro-4-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)N2CCOCC2)Oc2ccc(Cl)cc21.
What is the InChIKey of (2S)-6-chloro-4-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is YONMUORHRXFKII-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22ClN3O6S/c1-32(28,29)25-13-19(31-18-7-6-14(22)12-17(18)25)20(26)23-16-5-3-2-4-15(16)21(27)24-8-10-30-11-9-24/h2-7,12,19H,8-11,13H2,1H3,(H,23,26)/t19-/m0/s1.
What are the key properties of (2S)-6-chloro-4-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-6-chloro-4-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 479.94 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-4-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 28565406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).