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

C24H30ClN5O3S — CID 44544676

IUPACN-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCCN(CCNc1ccnc2cc(Cl)ccc12)CCNS(=O)(=O)c1ccc2c(c1)OCCN2C
InChIInChI=1S/C24H30ClN5O3S/c1-3-30(12-10-27-21-8-9-26-22-16-18(25)4-6-20(21)22)13-11-28-34(31,32)19-5-7-23-24(17-19)33-15-14-29(23)2/h4-9,16-17,28H,3,10-15H2,1-2H3,(H,26,27)
InChIKeyIBUNFWNZRSLFKU-UHFFFAOYSA-N
MW504.06 g/mol
LogP3.43
Rot. Bonds10

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

N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 44544676) has the molecular formula C24H30ClN5O3S and a molecular weight of 504.06 g/mol. Its IUPAC name is N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID44544676
Molecular FormulaC24H30ClN5O3S
Molecular Weight504.06 g/mol
Exact Mass503.18
IUPAC NameN-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCCN(CCNc1ccnc2cc(Cl)ccc12)CCNS(=O)(=O)c1ccc2c(c1)OCCN2C
InChIInChI=1S/C24H30ClN5O3S/c1-3-30(12-10-27-21-8-9-26-22-16-18(25)4-6-20(21)22)13-11-28-34(31,32)19-5-7-23-24(17-19)33-15-14-29(23)2/h4-9,16-17,28H,3,10-15H2,1-2H3,(H,26,27)
InChIKeyIBUNFWNZRSLFKU-UHFFFAOYSA-N
XLogP3.43
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.06
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 44544676) is N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is CCN(CCNc1ccnc2cc(Cl)ccc12)CCNS(=O)(=O)c1ccc2c(c1)OCCN2C.
What is the InChIKey of N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is IBUNFWNZRSLFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O3S/c1-3-30(12-10-27-21-8-9-26-22-16-18(25)4-6-20(21)22)13-11-28-34(31,32)19-5-7-23-24(17-19)33-15-14-29(23)2/h4-9,16-17,28H,3,10-15H2,1-2H3,(H,26,27).
What are the key properties of N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 504.06 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-ethylamino]ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 44544676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).