N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride

C23H27ClN4O5S2 — CID 44527455

IUPACN-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
SMILESCOc1ccc2nccc(N3CCC(SCCNS(=O)(=O)c4ccc5c(c4)OCCO5)C3)c2n1.Cl
InChIInChI=1S/C23H26N4O5S2.ClH/c1-30-22-5-3-18-23(26-22)19(6-8-24-18)27-10-7-16(15-27)33-13-9-25-34(28,29)17-2-4-20-21(14-17)32-12-11-31-20;/h2-6,8,14,16,25H,7,9-13,15H2,1H3;1H
InChIKeyNXAOUGIEMKIOSK-UHFFFAOYSA-N
MW539.08 g/mol
LogP3.12
Rot. Bonds8

About N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride

N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride (PubChem CID 44527455) has the molecular formula C23H27ClN4O5S2 and a molecular weight of 539.08 g/mol. Its IUPAC name is N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
PubChem CID44527455
Molecular FormulaC23H27ClN4O5S2
Molecular Weight539.08 g/mol
Exact Mass538.11
IUPAC NameN-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
SMILESCOc1ccc2nccc(N3CCC(SCCNS(=O)(=O)c4ccc5c(c4)OCCO5)C3)c2n1.Cl
InChIInChI=1S/C23H26N4O5S2.ClH/c1-30-22-5-3-18-23(26-22)19(6-8-24-18)27-10-7-16(15-27)33-13-9-25-34(28,29)17-2-4-20-21(14-17)32-12-11-31-20;/h2-6,8,14,16,25H,7,9-13,15H2,1H3;1H
InChIKeyNXAOUGIEMKIOSK-UHFFFAOYSA-N
XLogP3.12
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.08
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride?
The IUPAC name of N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride (CID 44527455) is N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride.
What is the SMILES notation for N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride?
The canonical SMILES for N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride is COc1ccc2nccc(N3CCC(SCCNS(=O)(=O)c4ccc5c(c4)OCCO5)C3)c2n1.Cl.
What is the InChIKey of N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride?
The InChIKey is NXAOUGIEMKIOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S2.ClH/c1-30-22-5-3-18-23(26-22)19(6-8-24-18)27-10-7-16(15-27)33-13-9-25-34(28,29)17-2-4-20-21(14-17)32-12-11-31-20;/h2-6,8,14,16,25H,7,9-13,15H2,1H3;1H.
What are the key properties of N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride?
N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride has a molecular weight of 539.08 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride is sourced from PubChem (CID 44527455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).