N-[3-(2,6-dioxocyclohexyl)-4-(thiophen-2-ylsulfonylamino)naphthalen-1-yl]thiophene-2-sulfonamide

C24H20N2O6S4 — CID 25037398

IUPACN-[3-(2,6-dioxocyclohexyl)-4-(thiophen-2-ylsulfonylamino)naphthalen-1-yl]thiophene-2-sulfonamide
SMILESO=C1CCCC(=O)C1c1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1NS(=O)(=O)c1cccs1
InChIInChI=1S/C24H20N2O6S4/c27-19-8-3-9-20(28)23(19)17-14-18(25-35(29,30)21-10-4-12-33-21)15-6-1-2-7-16(15)24(17)26-36(31,32)22-11-5-13-34-22/h1-2,4-7,10-14,23,25-26H,3,8-9H2
InChIKeyMPWPGTRSNGDZSY-UHFFFAOYSA-N
MW560.70 g/mol
LogP4.97
Rot. Bonds7

About N-[3-(2,6-dioxocyclohexyl)-4-(thiophen-2-ylsulfonylamino)naphthalen-1-yl]thiophene-2-sulfonamide

N-[3-(2,6-dioxocyclohexyl)-4-(thiophen-2-ylsulfonylamino)naphthalen-1-yl]thiophene-2-sulfonamide (PubChem CID 25037398) has the molecular formula C24H20N2O6S4 and a molecular weight of 560.70 g/mol. Its IUPAC name is N-[3-(2,6-dioxocyclohexyl)-4-(thiophen-2-ylsulfonylamino)naphthalen-1-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(2,6-dioxocyclohexyl)-4-(thiophen-2-ylsulfonylamino)naphthalen-1-yl]thiophene-2-sulfonamide
PubChem CID25037398
Molecular FormulaC24H20N2O6S4
Molecular Weight560.70 g/mol
Exact Mass560.02
IUPAC NameN-[3-(2,6-dioxocyclohexyl)-4-(thiophen-2-ylsulfonylamino)naphthalen-1-yl]thiophene-2-sulfonamide
SMILESO=C1CCCC(=O)C1c1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1NS(=O)(=O)c1cccs1
InChIInChI=1S/C24H20N2O6S4/c27-19-8-3-9-20(28)23(19)17-14-18(25-35(29,30)21-10-4-12-33-21)15-6-1-2-7-16(15)24(17)26-36(31,32)22-11-5-13-34-22/h1-2,4-7,10-14,23,25-26H,3,8-9H2
InChIKeyMPWPGTRSNGDZSY-UHFFFAOYSA-N
XLogP4.97
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)thiophene-2-sulfonamide
CID 46908186
N-(2-methoxy-3,5-dimethylphenyl)thiophene-2-sulfonamide
CID 110777538
3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylbutanamide
CID 91363626
N-(2-tert-butylphenyl)thiophene-2-sulfonamide
CID 3861926
N-(2,6-dimethylphenyl)thiophene-2-sulfonamide
CID 765837
N-[4,5-dichloro-2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 118101217
N-[2-[(4-fluorophenyl)sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 8505367
2-(thiophen-2-ylsulfonylamino)benzamide
CID 769135
N-(5-bromo-2-methylphenyl)thiophene-2-sulfonamide
CID 3864055
N-[4-(2-oxopyrrolidin-1-yl)phenyl]thiophene-2-sulfonamide
CID 7635774
N-[4,5-dichloro-2-[(3-chloro-4-methylphenyl)sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 67970049
N-[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]thiophene-2-sulfonamide
CID 7526670

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dioxocyclohexyl)-4-(thiophen-2-ylsulfonylamino)naphthalen-1-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[3-(2,6-dioxocyclohexyl)-4-(thiophen-2-ylsulfonylamino)naphthalen-1-yl]thiophene-2-sulfonamide (CID 25037398) is N-[3-(2,6-dioxocyclohexyl)-4-(thiophen-2-ylsulfonylamino)naphthalen-1-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-(2,6-dioxocyclohexyl)-4-(thiophen-2-ylsulfonylamino)naphthalen-1-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-(2,6-dioxocyclohexyl)-4-(thiophen-2-ylsulfonylamino)naphthalen-1-yl]thiophene-2-sulfonamide is O=C1CCCC(=O)C1c1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1NS(=O)(=O)c1cccs1.
What is the InChIKey of N-[3-(2,6-dioxocyclohexyl)-4-(thiophen-2-ylsulfonylamino)naphthalen-1-yl]thiophene-2-sulfonamide?
The InChIKey is MPWPGTRSNGDZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O6S4/c27-19-8-3-9-20(28)23(19)17-14-18(25-35(29,30)21-10-4-12-33-21)15-6-1-2-7-16(15)24(17)26-36(31,32)22-11-5-13-34-22/h1-2,4-7,10-14,23,25-26H,3,8-9H2.
What are the key properties of N-[3-(2,6-dioxocyclohexyl)-4-(thiophen-2-ylsulfonylamino)naphthalen-1-yl]thiophene-2-sulfonamide?
N-[3-(2,6-dioxocyclohexyl)-4-(thiophen-2-ylsulfonylamino)naphthalen-1-yl]thiophene-2-sulfonamide has a molecular weight of 560.70 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dioxocyclohexyl)-4-(thiophen-2-ylsulfonylamino)naphthalen-1-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 25037398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).