N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]ethanesulfonamide;hydrochloride

C21H21ClN4O3S — CID 3054866

IUPACN-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]ethanesulfonamide;hydrochloride
SMILESCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1.Cl
InChIInChI=1S/C21H20N4O3S.ClH/c1-3-29(26,27)25-14-10-11-18(19(13-14)28-2)23-20-15-7-4-5-9-17(15)24-21-16(20)8-6-12-22-21;/h4-13,25H,3H2,1-2H3,(H,22,23,24);1H
InChIKeyDYRZTKJEDYSVMQ-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.72
Rot. Bonds6

About N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]ethanesulfonamide;hydrochloride

N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]ethanesulfonamide;hydrochloride (PubChem CID 3054866) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]ethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]ethanesulfonamide;hydrochloride
PubChem CID3054866
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC NameN-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]ethanesulfonamide;hydrochloride
SMILESCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1.Cl
InChIInChI=1S/C21H20N4O3S.ClH/c1-3-29(26,27)25-14-10-11-18(19(13-14)28-2)23-20-15-7-4-5-9-17(15)24-21-16(20)8-6-12-22-21;/h4-13,25H,3H2,1-2H3,(H,22,23,24);1H
InChIKeyDYRZTKJEDYSVMQ-UHFFFAOYSA-N
XLogP4.72
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]ethanesulfonamide;hydrochloride?
The IUPAC name of N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]ethanesulfonamide;hydrochloride (CID 3054866) is N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]ethanesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]ethanesulfonamide;hydrochloride?
The canonical SMILES for N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]ethanesulfonamide;hydrochloride is CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1.Cl.
What is the InChIKey of N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]ethanesulfonamide;hydrochloride?
The InChIKey is DYRZTKJEDYSVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S.ClH/c1-3-29(26,27)25-14-10-11-18(19(13-14)28-2)23-20-15-7-4-5-9-17(15)24-21-16(20)8-6-12-22-21;/h4-13,25H,3H2,1-2H3,(H,22,23,24);1H.
What are the key properties of N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]ethanesulfonamide;hydrochloride?
N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]ethanesulfonamide;hydrochloride has a molecular weight of 444.94 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]ethanesulfonamide;hydrochloride is sourced from PubChem (CID 3054866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).