N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-1-sulfonamide

C23H26N2O2S — CID 11560285

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-1-sulfonamide
SMILESO=S(=O)(NCCCCN1CCc2ccccc2C1)c1cccc2ccccc12
InChIInChI=1S/C23H26N2O2S/c26-28(27,23-13-7-11-20-9-3-4-12-22(20)23)24-15-5-6-16-25-17-14-19-8-1-2-10-21(19)18-25/h1-4,7-13,24H,5-6,14-18H2
InChIKeyPLJJICYWGGVGMR-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.96
Rot. Bonds7

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-1-sulfonamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-1-sulfonamide (PubChem CID 11560285) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-1-sulfonamide
PubChem CID11560285
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-1-sulfonamide
SMILESO=S(=O)(NCCCCN1CCc2ccccc2C1)c1cccc2ccccc12
InChIInChI=1S/C23H26N2O2S/c26-28(27,23-13-7-11-20-9-3-4-12-22(20)23)24-15-5-6-16-25-17-14-19-8-1-2-10-21(19)18-25/h1-4,7-13,24H,5-6,14-18H2
InChIKeyPLJJICYWGGVGMR-UHFFFAOYSA-N
XLogP3.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide
CID 5226
1-(1-Naphthylsulfonyl)piperidine
CID 962543
4-{2-[(Naphthalen-1-ylmethyl)amino]ethyl}benzenesulfonamide
CID 4718107
N-(2-(3-(4-(aminomethyl)phenyl)propylamino)ethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10111743
N-(2-((3-(4-(aminomethyl)phenyl)propyl)(methyl)amino)ethyl)naphthalene-2-sulfonamide
CID 10112313
N-(2-(3-(4-(aminomethyl)phenyl)propylamino)ethyl)naphthalene-2-sulfonamide
CID 10294248
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-2-sulfonamide
CID 11610908
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
CID 11674602
N-[3-(3,4-dihydroisoquinolin-2(1H)-yl)propyl]naphthalene-2-sulfonamide
CID 21091965
N-(4-{[(Naphthalen-1-ylmethyl)-amino]-methyl}-cyclohexylmethyl)-2-trifluoromethyl-benzenesulfonamide
CID 21336503
N-[3-(3,4-dihydroisoquinolin-2(1H)-yl)propyl]benzenesulfonamide
CID 23111951
Naphthalene-2-sulfonic acid [3-(4-benzyl-piperazin-1-yl)-propyl]-amide
CID 36418162

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-1-sulfonamide (CID 11560285) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-1-sulfonamide is O=S(=O)(NCCCCN1CCc2ccccc2C1)c1cccc2ccccc12.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-1-sulfonamide?
The InChIKey is PLJJICYWGGVGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c26-28(27,23-13-7-11-20-9-3-4-12-22(20)23)24-15-5-6-16-25-17-14-19-8-1-2-10-21(19)18-25/h1-4,7-13,24H,5-6,14-18H2.
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-1-sulfonamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-1-sulfonamide has a molecular weight of 394.54 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 11560285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).