6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(3-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H25ClN2O5S — CID 133250051

IUPAC6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(3-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CC(C(=O)NC(C)C(C)C)Oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C21H25ClN2O5S/c1-13(2)14(3)23-21(25)20-12-24(18-11-15(22)5-10-19(18)29-20)30(26,27)17-8-6-16(28-4)7-9-17/h5-11,13-14,20H,12H2,1-4H3,(H,23,25)
InChIKeyYLGLOQHNRMMBKF-UHFFFAOYSA-N
MW452.96 g/mol
LogP3.47
Rot. Bonds6

About 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(3-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(3-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133250051) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(3-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(3-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133250051
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Name6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(3-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CC(C(=O)NC(C)C(C)C)Oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C21H25ClN2O5S/c1-13(2)14(3)23-21(25)20-12-24(18-11-15(22)5-10-19(18)29-20)30(26,27)17-8-6-16(28-4)7-9-17/h5-11,13-14,20H,12H2,1-4H3,(H,23,25)
InChIKeyYLGLOQHNRMMBKF-UHFFFAOYSA-N
XLogP3.47
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[(2S)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125075081
(2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125074079
(2S)-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100569575
(2R)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125053706
6-chloro-N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133184700
(2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-2-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064737
(2S)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100659668
(2R)-6-chloro-N-[(2S)-2-ethylhexyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064294
(2R)-6-chloro-N-[(2R)-2-ethylhexyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064295
6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133234527
6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133191594
ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 3773237

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(3-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(3-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133250051) is 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(3-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(3-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(3-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2CC(C(=O)NC(C)C(C)C)Oc3ccc(Cl)cc32)cc1.
What is the InChIKey of 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(3-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is YLGLOQHNRMMBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-13(2)14(3)23-21(25)20-12-24(18-11-15(22)5-10-19(18)29-20)30(26,27)17-8-6-16(28-4)7-9-17/h5-11,13-14,20H,12H2,1-4H3,(H,23,25).
What are the key properties of 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(3-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(3-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 452.96 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(3-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133250051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).