4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine

C19H22ClN3O4S — CID 20765675

IUPAC4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESCOc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1cccc(Cl)c1)CCO2
InChIInChI=1S/C19H22ClN3O4S/c1-26-15-12-17(22-7-5-21-6-8-22)19-18(13-15)23(9-10-27-19)28(24,25)16-4-2-3-14(20)11-16/h2-4,11-13,21H,5-10H2,1H3
InChIKeyFWZANQFYTFRURZ-UHFFFAOYSA-N
MW423.92 g/mol
LogP2.35
Rot. Bonds4

About 4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine

4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 20765675) has the molecular formula C19H22ClN3O4S and a molecular weight of 423.92 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID20765675
Molecular FormulaC19H22ClN3O4S
Molecular Weight423.92 g/mol
Exact Mass423.10
IUPAC Name4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESCOc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1cccc(Cl)c1)CCO2
InChIInChI=1S/C19H22ClN3O4S/c1-26-15-12-17(22-7-5-21-6-8-22)19-18(13-15)23(9-10-27-19)28(24,25)16-4-2-3-14(20)11-16/h2-4,11-13,21H,5-10H2,1H3
InChIKeyFWZANQFYTFRURZ-UHFFFAOYSA-N
XLogP2.35
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (CID 20765675) is 4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is COc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1cccc(Cl)c1)CCO2.
What is the InChIKey of 4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is FWZANQFYTFRURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4S/c1-26-15-12-17(22-7-5-21-6-8-22)19-18(13-15)23(9-10-27-19)28(24,25)16-4-2-3-14(20)11-16/h2-4,11-13,21H,5-10H2,1H3.
What are the key properties of 4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 423.92 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)sulfonyl-6-methoxy-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 20765675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).