N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C21H23ClN4O3S — CID 44544672

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCN1CCOc2cc(S(=O)(=O)NCCCNc3ccnc4cc(Cl)ccc34)ccc21
InChIInChI=1S/C21H23ClN4O3S/c1-26-11-12-29-21-14-16(4-6-20(21)26)30(27,28)25-9-2-8-23-18-7-10-24-19-13-15(22)3-5-17(18)19/h3-7,10,13-14,25H,2,8-9,11-12H2,1H3,(H,23,24)
InChIKeyIXFFKTJWWMVZON-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.50
Rot. Bonds7

About N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 44544672) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID44544672
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCN1CCOc2cc(S(=O)(=O)NCCCNc3ccnc4cc(Cl)ccc34)ccc21
InChIInChI=1S/C21H23ClN4O3S/c1-26-11-12-29-21-14-16(4-6-20(21)26)30(27,28)25-9-2-8-23-18-7-10-24-19-13-15(22)3-5-17(18)19/h3-7,10,13-14,25H,2,8-9,11-12H2,1H3,(H,23,24)
InChIKeyIXFFKTJWWMVZON-UHFFFAOYSA-N
XLogP3.50
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 44544672) is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is CN1CCOc2cc(S(=O)(=O)NCCCNc3ccnc4cc(Cl)ccc34)ccc21.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is IXFFKTJWWMVZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-26-11-12-29-21-14-16(4-6-20(21)26)30(27,28)25-9-2-8-23-18-7-10-24-19-13-15(22)3-5-17(18)19/h3-7,10,13-14,25H,2,8-9,11-12H2,1H3,(H,23,24).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 446.96 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 44544672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).