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

C21H21ClN4O3S — CID 20765664

IUPAC6-chloro-8-piperazin-1-yl-4-quinolin-8-ylsulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1cccc2cccnc12)N1CCOc2c(N3CCNCC3)cc(Cl)cc21
InChIInChI=1S/C21H21ClN4O3S/c22-16-13-17(25-9-7-23-8-10-25)21-18(14-16)26(11-12-29-21)30(27,28)19-5-1-3-15-4-2-6-24-20(15)19/h1-6,13-14,23H,7-12H2
InChIKeyYHNQHTHMDONRLV-UHFFFAOYSA-N
MW444.94 g/mol
LogP2.89
Rot. Bonds3

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

6-chloro-8-piperazin-1-yl-4-quinolin-8-ylsulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 20765664) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is 6-chloro-8-piperazin-1-yl-4-quinolin-8-ylsulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-chloro-8-piperazin-1-yl-4-quinolin-8-ylsulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID20765664
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Name6-chloro-8-piperazin-1-yl-4-quinolin-8-ylsulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESO=S(=O)(c1cccc2cccnc12)N1CCOc2c(N3CCNCC3)cc(Cl)cc21
InChIInChI=1S/C21H21ClN4O3S/c22-16-13-17(25-9-7-23-8-10-25)21-18(14-16)26(11-12-29-21)30(27,28)19-5-1-3-15-4-2-6-24-20(15)19/h1-6,13-14,23H,7-12H2
InChIKeyYHNQHTHMDONRLV-UHFFFAOYSA-N
XLogP2.89
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-8-piperazin-1-yl-4-quinolin-8-ylsulfonyl-2,3-dihydro-1,4-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-piperazin-1-yl-4-quinolin-8-ylsulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-chloro-8-piperazin-1-yl-4-quinolin-8-ylsulfonyl-2,3-dihydro-1,4-benzoxazine (CID 20765664) is 6-chloro-8-piperazin-1-yl-4-quinolin-8-ylsulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-chloro-8-piperazin-1-yl-4-quinolin-8-ylsulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-chloro-8-piperazin-1-yl-4-quinolin-8-ylsulfonyl-2,3-dihydro-1,4-benzoxazine is O=S(=O)(c1cccc2cccnc12)N1CCOc2c(N3CCNCC3)cc(Cl)cc21.
What is the InChIKey of 6-chloro-8-piperazin-1-yl-4-quinolin-8-ylsulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is YHNQHTHMDONRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c22-16-13-17(25-9-7-23-8-10-25)21-18(14-16)26(11-12-29-21)30(27,28)19-5-1-3-15-4-2-6-24-20(15)19/h1-6,13-14,23H,7-12H2.
What are the key properties of 6-chloro-8-piperazin-1-yl-4-quinolin-8-ylsulfonyl-2,3-dihydro-1,4-benzoxazine?
6-chloro-8-piperazin-1-yl-4-quinolin-8-ylsulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 444.94 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-piperazin-1-yl-4-quinolin-8-ylsulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 20765664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).