4-[4-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile

C20H14ClN3O3S — CID 87296110

IUPAC4-[4-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)nc2)CCO3)cc1
InChIInChI=1S/C20H14ClN3O3S/c21-20-8-6-17(13-23-20)28(25,26)24-9-10-27-19-7-5-16(11-18(19)24)15-3-1-14(12-22)2-4-15/h1-8,11,13H,9-10H2
InChIKeyHTBJZELNCKUGPO-UHFFFAOYSA-N
MW411.87 g/mol
LogP3.86
Rot. Bonds3

About 4-[4-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile

4-[4-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile (PubChem CID 87296110) has the molecular formula C20H14ClN3O3S and a molecular weight of 411.87 g/mol. Its IUPAC name is 4-[4-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile
PubChem CID87296110
Molecular FormulaC20H14ClN3O3S
Molecular Weight411.87 g/mol
Exact Mass411.04
IUPAC Name4-[4-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)nc2)CCO3)cc1
InChIInChI=1S/C20H14ClN3O3S/c21-20-8-6-17(13-23-20)28(25,26)24-9-10-27-19-7-5-16(11-18(19)24)15-3-1-14(12-22)2-4-15/h1-8,11,13H,9-10H2
InChIKeyHTBJZELNCKUGPO-UHFFFAOYSA-N
XLogP3.86
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile
CID 52934704
5-[4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidine-2-carbonitrile
CID 67172734
6-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]pyridine-3-carbonitrile
CID 66562046
4-[4-[(6-ethyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile
CID 52932829
4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175996016
4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175995954
5-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile
CID 66563397
6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 145207651
5-[4-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile
CID 66563599
4-[(6-tert-butyl-3-pyridinyl)sulfonyl]-2,3-dihydropyrido[4,3-b][1,4]oxazine
CID 146144084
4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile
CID 56646494
5-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methylpyridine-3-carbonitrile
CID 167755687

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile?
The IUPAC name of 4-[4-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile (CID 87296110) is 4-[4-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile?
The canonical SMILES for 4-[4-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)nc2)CCO3)cc1.
What is the InChIKey of 4-[4-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile?
The InChIKey is HTBJZELNCKUGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S/c21-20-8-6-17(13-23-20)28(25,26)24-9-10-27-19-7-5-16(11-18(19)24)15-3-1-14(12-22)2-4-15/h1-8,11,13H,9-10H2.
What are the key properties of 4-[4-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile?
4-[4-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile has a molecular weight of 411.87 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile is sourced from PubChem (CID 87296110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).