6-chloro-4-naphthalen-1-ylsulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine

C22H22ClN3O3S — CID 11503175

IUPAC6-chloro-4-naphthalen-1-ylsulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1cccc2ccccc12)N1CCOc2c(N3CCNCC3)cc(Cl)cc21
InChIInChI=1S/C22H22ClN3O3S/c23-17-14-19(25-10-8-24-9-11-25)22-20(15-17)26(12-13-29-22)30(27,28)21-7-3-5-16-4-1-2-6-18(16)21/h1-7,14-15,24H,8-13H2
InChIKeyODJGIIWPKGPRPV-UHFFFAOYSA-N
MW443.96 g/mol
LogP3.49
Rot. Bonds3

About 6-chloro-4-naphthalen-1-ylsulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine

6-chloro-4-naphthalen-1-ylsulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 11503175) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 6-chloro-4-naphthalen-1-ylsulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-chloro-4-naphthalen-1-ylsulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID11503175
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name6-chloro-4-naphthalen-1-ylsulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1cccc2ccccc12)N1CCOc2c(N3CCNCC3)cc(Cl)cc21
InChIInChI=1S/C22H22ClN3O3S/c23-17-14-19(25-10-8-24-9-11-25)22-20(15-17)26(12-13-29-22)30(27,28)21-7-3-5-16-4-1-2-6-18(16)21/h1-7,14-15,24H,8-13H2
InChIKeyODJGIIWPKGPRPV-UHFFFAOYSA-N
XLogP3.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-naphthalen-1-ylsulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-chloro-4-naphthalen-1-ylsulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (CID 11503175) is 6-chloro-4-naphthalen-1-ylsulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-chloro-4-naphthalen-1-ylsulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-chloro-4-naphthalen-1-ylsulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is O=S(=O)(c1cccc2ccccc12)N1CCOc2c(N3CCNCC3)cc(Cl)cc21.
What is the InChIKey of 6-chloro-4-naphthalen-1-ylsulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is ODJGIIWPKGPRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c23-17-14-19(25-10-8-24-9-11-25)22-20(15-17)26(12-13-29-22)30(27,28)21-7-3-5-16-4-1-2-6-18(16)21/h1-7,14-15,24H,8-13H2.
What are the key properties of 6-chloro-4-naphthalen-1-ylsulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
6-chloro-4-naphthalen-1-ylsulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 443.96 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-naphthalen-1-ylsulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 11503175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).