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

C16H16ClN3O4S — CID 43921930

IUPAC6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)NCc2ccncc2)Oc2ccc(Cl)cc21
InChIInChI=1S/C16H16ClN3O4S/c1-25(22,23)20-10-15(24-14-3-2-12(17)8-13(14)20)16(21)19-9-11-4-6-18-7-5-11/h2-8,15H,9-10H2,1H3,(H,19,21)
InChIKeyNIBGDSLHKZINDT-UHFFFAOYSA-N
MW381.84 g/mol
LogP1.58
Rot. Bonds4

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

6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43921930) has the molecular formula C16H16ClN3O4S and a molecular weight of 381.84 g/mol. Its IUPAC name is 6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43921930
Molecular FormulaC16H16ClN3O4S
Molecular Weight381.84 g/mol
Exact Mass381.06
IUPAC Name6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)NCc2ccncc2)Oc2ccc(Cl)cc21
InChIInChI=1S/C16H16ClN3O4S/c1-25(22,23)20-10-15(24-14-3-2-12(17)8-13(14)20)16(21)19-9-11-4-6-18-7-5-11/h2-8,15H,9-10H2,1H3,(H,19,21)
InChIKeyNIBGDSLHKZINDT-UHFFFAOYSA-N
XLogP1.58
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491583
(2R)-6-chloro-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28577537
(2R)-N-benzyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487263
(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
6-chloro-N-[(4-ethoxyphenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43909635
(2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28635302
6-chloro-4-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53284716
(2S)-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677239
(2R)-6-chloro-4-methylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064949
(2S)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30378882
(2R)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30378887

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43921930) is 6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N1CC(C(=O)NCc2ccncc2)Oc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is NIBGDSLHKZINDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4S/c1-25(22,23)20-10-15(24-14-3-2-12(17)8-13(14)20)16(21)19-9-11-4-6-18-7-5-11/h2-8,15H,9-10H2,1H3,(H,19,21).
What are the key properties of 6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 381.84 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methylsulfonyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43921930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).