N-[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide

C28H24N4O6S — CID 50918100

IUPACN-[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCC1=CC(=O)N(c2cc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)cc(N3C(=O)C=C(C)C3=O)c2)C1=O
InChIInChI=1S/C28H24N4O6S/c1-16-11-25(33)31(27(16)35)19-13-18(14-20(15-19)32-26(34)12-17(2)28(32)36)29-39(37,38)24-10-6-7-21-22(24)8-5-9-23(21)30(3)4/h5-15,29H,1-4H3
InChIKeyOYBNYCZYJGYVPT-UHFFFAOYSA-N
MW544.59 g/mol
LogP3.35
Rot. Bonds6

About N-[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide

N-[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 50918100) has the molecular formula C28H24N4O6S and a molecular weight of 544.59 g/mol. Its IUPAC name is N-[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide
PubChem CID50918100
Molecular FormulaC28H24N4O6S
Molecular Weight544.59 g/mol
Exact Mass544.14
IUPAC NameN-[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCC1=CC(=O)N(c2cc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)cc(N3C(=O)C=C(C)C3=O)c2)C1=O
InChIInChI=1S/C28H24N4O6S/c1-16-11-25(33)31(27(16)35)19-13-18(14-20(15-19)32-26(34)12-17(2)28(32)36)29-39(37,38)24-10-6-7-21-22(24)8-5-9-23(21)30(3)4/h5-15,29H,1-4H3
InChIKeyOYBNYCZYJGYVPT-UHFFFAOYSA-N
XLogP3.35
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The IUPAC name of N-[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide (CID 50918100) is N-[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide.
What is the SMILES notation for N-[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The canonical SMILES for N-[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide is CC1=CC(=O)N(c2cc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)cc(N3C(=O)C=C(C)C3=O)c2)C1=O.
What is the InChIKey of N-[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The InChIKey is OYBNYCZYJGYVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O6S/c1-16-11-25(33)31(27(16)35)19-13-18(14-20(15-19)32-26(34)12-17(2)28(32)36)29-39(37,38)24-10-6-7-21-22(24)8-5-9-23(21)30(3)4/h5-15,29H,1-4H3.
What are the key properties of N-[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
N-[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 544.59 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 50918100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).