N-[(1Z)-1-benzylidene-3-[2-(dimethylamino)ethyl]-2-methylinden-5-yl]naphthalene-2-sulfonamide

C31H30N2O2S — CID 16718826

IUPACN-[(1Z)-1-benzylidene-3-[2-(dimethylamino)ethyl]-2-methylinden-5-yl]naphthalene-2-sulfonamide
SMILESCC1=C(CCN(C)C)c2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc2/C1=C\c1ccccc1
InChIInChI=1S/C31H30N2O2S/c1-22-28(17-18-33(2)3)31-21-26(14-16-29(31)30(22)19-23-9-5-4-6-10-23)32-36(34,35)27-15-13-24-11-7-8-12-25(24)20-27/h4-16,19-21,32H,17-18H2,1-3H3/b30-19-
InChIKeyKRAFDWDSBDERGJ-FSGOGVSDSA-N
MW494.66 g/mol
LogP6.92
Rot. Bonds7

About N-[(1Z)-1-benzylidene-3-[2-(dimethylamino)ethyl]-2-methylinden-5-yl]naphthalene-2-sulfonamide

N-[(1Z)-1-benzylidene-3-[2-(dimethylamino)ethyl]-2-methylinden-5-yl]naphthalene-2-sulfonamide (PubChem CID 16718826) has the molecular formula C31H30N2O2S and a molecular weight of 494.66 g/mol. Its IUPAC name is N-[(1Z)-1-benzylidene-3-[2-(dimethylamino)ethyl]-2-methylinden-5-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(1Z)-1-benzylidene-3-[2-(dimethylamino)ethyl]-2-methylinden-5-yl]naphthalene-2-sulfonamide
PubChem CID16718826
Molecular FormulaC31H30N2O2S
Molecular Weight494.66 g/mol
Exact Mass494.20
IUPAC NameN-[(1Z)-1-benzylidene-3-[2-(dimethylamino)ethyl]-2-methylinden-5-yl]naphthalene-2-sulfonamide
SMILESCC1=C(CCN(C)C)c2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc2/C1=C\c1ccccc1
InChIInChI=1S/C31H30N2O2S/c1-22-28(17-18-33(2)3)31-21-26(14-16-29(31)30(22)19-23-9-5-4-6-10-23)32-36(34,35)27-15-13-24-11-7-8-12-25(24)20-27/h4-16,19-21,32H,17-18H2,1-3H3/b30-19-
InChIKeyKRAFDWDSBDERGJ-FSGOGVSDSA-N
XLogP6.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-benzylidene-3-[2-(dimethylamino)ethyl]-2-methylinden-5-yl]naphthalene-2-sulfonamide?
The IUPAC name of N-[(1Z)-1-benzylidene-3-[2-(dimethylamino)ethyl]-2-methylinden-5-yl]naphthalene-2-sulfonamide (CID 16718826) is N-[(1Z)-1-benzylidene-3-[2-(dimethylamino)ethyl]-2-methylinden-5-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[(1Z)-1-benzylidene-3-[2-(dimethylamino)ethyl]-2-methylinden-5-yl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[(1Z)-1-benzylidene-3-[2-(dimethylamino)ethyl]-2-methylinden-5-yl]naphthalene-2-sulfonamide is CC1=C(CCN(C)C)c2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc2/C1=C\c1ccccc1.
What is the InChIKey of N-[(1Z)-1-benzylidene-3-[2-(dimethylamino)ethyl]-2-methylinden-5-yl]naphthalene-2-sulfonamide?
The InChIKey is KRAFDWDSBDERGJ-FSGOGVSDSA-N. The full InChI is InChI=1S/C31H30N2O2S/c1-22-28(17-18-33(2)3)31-21-26(14-16-29(31)30(22)19-23-9-5-4-6-10-23)32-36(34,35)27-15-13-24-11-7-8-12-25(24)20-27/h4-16,19-21,32H,17-18H2,1-3H3/b30-19-.
What are the key properties of N-[(1Z)-1-benzylidene-3-[2-(dimethylamino)ethyl]-2-methylinden-5-yl]naphthalene-2-sulfonamide?
N-[(1Z)-1-benzylidene-3-[2-(dimethylamino)ethyl]-2-methylinden-5-yl]naphthalene-2-sulfonamide has a molecular weight of 494.66 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-benzylidene-3-[2-(dimethylamino)ethyl]-2-methylinden-5-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 16718826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).