4-(2-chlorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine

C22H21ClN2O5S — CID 42430049

IUPAC4-(2-chlorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cccc(-c2cc3c(c(OC)c2)OCCN(S(=O)(=O)c2ccccc2Cl)C3)n1
InChIInChI=1S/C22H21ClN2O5S/c1-28-19-13-15(18-7-5-9-21(24-18)29-2)12-16-14-25(10-11-30-22(16)19)31(26,27)20-8-4-3-6-17(20)23/h3-9,12-13H,10-11,14H2,1-2H3
InChIKeyNUGCXSXCWISEBE-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.00
Rot. Bonds5

About 4-(2-chlorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(2-chlorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42430049) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42430049
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC Name4-(2-chlorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cccc(-c2cc3c(c(OC)c2)OCCN(S(=O)(=O)c2ccccc2Cl)C3)n1
InChIInChI=1S/C22H21ClN2O5S/c1-28-19-13-15(18-7-5-9-21(24-18)29-2)12-16-14-25(10-11-30-22(16)19)31(26,27)20-8-4-3-6-17(20)23/h3-9,12-13H,10-11,14H2,1-2H3
InChIKeyNUGCXSXCWISEBE-UHFFFAOYSA-N
XLogP4.00
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(2-chlorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Related Compounds

4-(2,6-difluorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42166326
4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 56703129
4-(2-chlorophenyl)sulfonyl-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 45240664
4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870627
methyl 2-[[7-(2-methylphenyl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate
CID 42500091
4-(2-chlorophenyl)sulfonylmorpholine
CID 7938037
7-(2,6-dimethoxyphenyl)-9-methoxy-4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42239412
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521
5-(2-chlorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 86265135
7-(5-chloro-2-pyridinyl)-9-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42273419
7-(5-chloro-2-pyridinyl)-4-[(2-fluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42454547
4-(3-chloro-2-methylphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine
CID 122162085

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(2-chlorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 42430049) is 4-(2-chlorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(2-chlorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(2-chlorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1cccc(-c2cc3c(c(OC)c2)OCCN(S(=O)(=O)c2ccccc2Cl)C3)n1.
What is the InChIKey of 4-(2-chlorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is NUGCXSXCWISEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c1-28-19-13-15(18-7-5-9-21(24-18)29-2)12-16-14-25(10-11-30-22(16)19)31(26,27)20-8-4-3-6-17(20)23/h3-9,12-13H,10-11,14H2,1-2H3.
What are the key properties of 4-(2-chlorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(2-chlorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 460.94 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfonyl-9-methoxy-7-(6-methoxy-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42430049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).