4-(4-chlorophenyl)sulfonyl-8-(3,5-dimethylpiperazin-1-yl)-6-methyl-2,3-dihydro-1,4-benzoxazine

C21H26ClN3O3S — CID 22557219

IUPAC4-(4-chlorophenyl)sulfonyl-8-(3,5-dimethylpiperazin-1-yl)-6-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1cc(N2CC(C)NC(C)C2)c2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CCO2
InChIInChI=1S/C21H26ClN3O3S/c1-14-10-19(24-12-15(2)23-16(3)13-24)21-20(11-14)25(8-9-28-21)29(26,27)18-6-4-17(22)5-7-18/h4-7,10-11,15-16,23H,8-9,12-13H2,1-3H3
InChIKeyKBGCRLAPUXASJS-UHFFFAOYSA-N
MW435.98 g/mol
LogP3.42
Rot. Bonds3

About 4-(4-chlorophenyl)sulfonyl-8-(3,5-dimethylpiperazin-1-yl)-6-methyl-2,3-dihydro-1,4-benzoxazine

4-(4-chlorophenyl)sulfonyl-8-(3,5-dimethylpiperazin-1-yl)-6-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 22557219) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-8-(3,5-dimethylpiperazin-1-yl)-6-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-8-(3,5-dimethylpiperazin-1-yl)-6-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID22557219
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name4-(4-chlorophenyl)sulfonyl-8-(3,5-dimethylpiperazin-1-yl)-6-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1cc(N2CC(C)NC(C)C2)c2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CCO2
InChIInChI=1S/C21H26ClN3O3S/c1-14-10-19(24-12-15(2)23-16(3)13-24)21-20(11-14)25(8-9-28-21)29(26,27)18-6-4-17(22)5-7-18/h4-7,10-11,15-16,23H,8-9,12-13H2,1-3H3
InChIKeyKBGCRLAPUXASJS-UHFFFAOYSA-N
XLogP3.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-8-(3,5-dimethylpiperazin-1-yl)-6-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-8-(3,5-dimethylpiperazin-1-yl)-6-methyl-2,3-dihydro-1,4-benzoxazine (CID 22557219) is 4-(4-chlorophenyl)sulfonyl-8-(3,5-dimethylpiperazin-1-yl)-6-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-8-(3,5-dimethylpiperazin-1-yl)-6-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-8-(3,5-dimethylpiperazin-1-yl)-6-methyl-2,3-dihydro-1,4-benzoxazine is Cc1cc(N2CC(C)NC(C)C2)c2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CCO2.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-8-(3,5-dimethylpiperazin-1-yl)-6-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is KBGCRLAPUXASJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-14-10-19(24-12-15(2)23-16(3)13-24)21-20(11-14)25(8-9-28-21)29(26,27)18-6-4-17(22)5-7-18/h4-7,10-11,15-16,23H,8-9,12-13H2,1-3H3.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-8-(3,5-dimethylpiperazin-1-yl)-6-methyl-2,3-dihydro-1,4-benzoxazine?
4-(4-chlorophenyl)sulfonyl-8-(3,5-dimethylpiperazin-1-yl)-6-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 435.98 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-8-(3,5-dimethylpiperazin-1-yl)-6-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 22557219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).