N-[3-(cyclopentylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide

C21H20N2O4S — CID 90656643

IUPACN-[3-(cyclopentylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESO=C1C(NC2CCCC2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C21H20N2O4S/c24-20-16-12-6-7-13-17(16)21(25)19(18(20)22-14-8-4-5-9-14)23-28(26,27)15-10-2-1-3-11-15/h1-3,6-7,10-14,22-23H,4-5,8-9H2
InChIKeyGRHVPIGVENWBAD-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.79
Rot. Bonds5

About N-[3-(cyclopentylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide

N-[3-(cyclopentylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (PubChem CID 90656643) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[3-(cyclopentylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(cyclopentylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
PubChem CID90656643
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-[3-(cyclopentylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
SMILESO=C1C(NC2CCCC2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C21H20N2O4S/c24-20-16-12-6-7-13-17(16)21(25)19(18(20)22-14-8-4-5-9-14)23-28(26,27)15-10-2-1-3-11-15/h1-3,6-7,10-14,22-23H,4-5,8-9H2
InChIKeyGRHVPIGVENWBAD-UHFFFAOYSA-N
XLogP2.79
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopentylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The IUPAC name of N-[3-(cyclopentylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide (CID 90656643) is N-[3-(cyclopentylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-(cyclopentylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The canonical SMILES for N-[3-(cyclopentylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is O=C1C(NC2CCCC2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of N-[3-(cyclopentylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
The InChIKey is GRHVPIGVENWBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-20-16-12-6-7-13-17(16)21(25)19(18(20)22-14-8-4-5-9-14)23-28(26,27)15-10-2-1-3-11-15/h1-3,6-7,10-14,22-23H,4-5,8-9H2.
What are the key properties of N-[3-(cyclopentylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide?
N-[3-(cyclopentylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopentylamino)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide is sourced from PubChem (CID 90656643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).