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

C22H23ClN4O3S — CID 3054868

IUPACN-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]propane-1-sulfonamide;hydrochloride
SMILESCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1.Cl
InChIInChI=1S/C22H22N4O3S.ClH/c1-3-13-30(27,28)26-15-10-11-19(20(14-15)29-2)24-21-16-7-4-5-9-18(16)25-22-17(21)8-6-12-23-22;/h4-12,14,26H,3,13H2,1-2H3,(H,23,24,25);1H
InChIKeyFHTWTGNRSUSATH-UHFFFAOYSA-N
MW458.97 g/mol
LogP5.11
Rot. Bonds7

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

N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]propane-1-sulfonamide;hydrochloride (PubChem CID 3054868) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]propane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]propane-1-sulfonamide;hydrochloride
PubChem CID3054868
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC NameN-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]propane-1-sulfonamide;hydrochloride
SMILESCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1.Cl
InChIInChI=1S/C22H22N4O3S.ClH/c1-3-13-30(27,28)26-15-10-11-19(20(14-15)29-2)24-21-16-7-4-5-9-18(16)25-22-17(21)8-6-12-23-22;/h4-12,14,26H,3,13H2,1-2H3,(H,23,24,25);1H
InChIKeyFHTWTGNRSUSATH-UHFFFAOYSA-N
XLogP5.11
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 55.11
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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Related Compounds

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N-(4-amino-3-methoxyphenyl)propane-1-sulfonamide
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N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione
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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]propane-1-sulfonamide;hydrochloride?
The IUPAC name of N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]propane-1-sulfonamide;hydrochloride (CID 3054868) is N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]propane-1-sulfonamide;hydrochloride.
What is the SMILES notation for N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]propane-1-sulfonamide;hydrochloride?
The canonical SMILES for N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]propane-1-sulfonamide;hydrochloride is CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1.Cl.
What is the InChIKey of N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]propane-1-sulfonamide;hydrochloride?
The InChIKey is FHTWTGNRSUSATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S.ClH/c1-3-13-30(27,28)26-15-10-11-19(20(14-15)29-2)24-21-16-7-4-5-9-18(16)25-22-17(21)8-6-12-23-22;/h4-12,14,26H,3,13H2,1-2H3,(H,23,24,25);1H.
What are the key properties of N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]propane-1-sulfonamide;hydrochloride?
N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]propane-1-sulfonamide;hydrochloride has a molecular weight of 458.97 g/mol, XLogP of 5.11, 7 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]propane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 3054868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).