4-[(6-chloro-3-pyridinyl)methylsulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine

C15H15ClN2O3S — CID 71997382

IUPAC4-[(6-chloro-3-pyridinyl)methylsulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc2c(c1)OCCN2S(=O)(=O)Cc1ccc(Cl)nc1
InChIInChI=1S/C15H15ClN2O3S/c1-11-2-4-13-14(8-11)21-7-6-18(13)22(19,20)10-12-3-5-15(16)17-9-12/h2-5,8-9H,6-7,10H2,1H3
InChIKeyPVAQCRUPTURYDJ-UHFFFAOYSA-N
MW338.82 g/mol
LogP2.77
Rot. Bonds3

About 4-[(6-chloro-3-pyridinyl)methylsulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine

4-[(6-chloro-3-pyridinyl)methylsulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 71997382) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methylsulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methylsulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID71997382
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name4-[(6-chloro-3-pyridinyl)methylsulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc2c(c1)OCCN2S(=O)(=O)Cc1ccc(Cl)nc1
InChIInChI=1S/C15H15ClN2O3S/c1-11-2-4-13-14(8-11)21-7-6-18(13)22(19,20)10-12-3-5-15(16)17-9-12/h2-5,8-9H,6-7,10H2,1H3
InChIKeyPVAQCRUPTURYDJ-UHFFFAOYSA-N
XLogP2.77
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methylsulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methylsulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine (CID 71997382) is 4-[(6-chloro-3-pyridinyl)methylsulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methylsulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methylsulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine is Cc1ccc2c(c1)OCCN2S(=O)(=O)Cc1ccc(Cl)nc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methylsulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is PVAQCRUPTURYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-11-2-4-13-14(8-11)21-7-6-18(13)22(19,20)10-12-3-5-15(16)17-9-12/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methylsulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine?
4-[(6-chloro-3-pyridinyl)methylsulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 338.82 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methylsulfonyl]-7-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 71997382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).