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

C24H27ClN4O3S — CID 3054870

IUPACN-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]pentane-1-sulfonamide;hydrochloride
SMILESCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1.Cl
InChIInChI=1S/C24H26N4O3S.ClH/c1-3-4-7-15-32(29,30)28-17-12-13-21(22(16-17)31-2)26-23-18-9-5-6-11-20(18)27-24-19(23)10-8-14-25-24;/h5-6,8-14,16,28H,3-4,7,15H2,1-2H3,(H,25,26,27);1H
InChIKeyAZUNHIVQLQETNU-UHFFFAOYSA-N
MW487.03 g/mol
LogP5.89
Rot. Bonds9

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

N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]pentane-1-sulfonamide;hydrochloride (PubChem CID 3054870) has the molecular formula C24H27ClN4O3S and a molecular weight of 487.03 g/mol. Its IUPAC name is N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]pentane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]pentane-1-sulfonamide;hydrochloride
PubChem CID3054870
Molecular FormulaC24H27ClN4O3S
Molecular Weight487.03 g/mol
Exact Mass486.15
IUPAC NameN-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]pentane-1-sulfonamide;hydrochloride
SMILESCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1.Cl
InChIInChI=1S/C24H26N4O3S.ClH/c1-3-4-7-15-32(29,30)28-17-12-13-21(22(16-17)31-2)26-23-18-9-5-6-11-20(18)27-24-19(23)10-8-14-25-24;/h5-6,8-14,16,28H,3-4,7,15H2,1-2H3,(H,25,26,27);1H
InChIKeyAZUNHIVQLQETNU-UHFFFAOYSA-N
XLogP5.89
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.03
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]pentane-1-sulfonamide;hydrochloride?
The IUPAC name of N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]pentane-1-sulfonamide;hydrochloride (CID 3054870) is N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]pentane-1-sulfonamide;hydrochloride.
What is the SMILES notation for N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]pentane-1-sulfonamide;hydrochloride?
The canonical SMILES for N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]pentane-1-sulfonamide;hydrochloride is CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1.Cl.
What is the InChIKey of N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]pentane-1-sulfonamide;hydrochloride?
The InChIKey is AZUNHIVQLQETNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S.ClH/c1-3-4-7-15-32(29,30)28-17-12-13-21(22(16-17)31-2)26-23-18-9-5-6-11-20(18)27-24-19(23)10-8-14-25-24;/h5-6,8-14,16,28H,3-4,7,15H2,1-2H3,(H,25,26,27);1H.
What are the key properties of N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]pentane-1-sulfonamide;hydrochloride?
N-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxyphenyl]pentane-1-sulfonamide;hydrochloride has a molecular weight of 487.03 g/mol, XLogP of 5.89, 9 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]pentane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 3054870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).