N-[5-[(8-ethyl-2-oxochromen-6-yl)amino]pentyl]-2-methylpropane-2-sulfonamide

C20H30N2O4S — CID 118376713

IUPACN-[5-[(8-ethyl-2-oxochromen-6-yl)amino]pentyl]-2-methylpropane-2-sulfonamide
SMILESCCc1cc(NCCCCCNS(=O)(=O)C(C)(C)C)cc2ccc(=O)oc12
InChIInChI=1S/C20H30N2O4S/c1-5-15-13-17(14-16-9-10-18(23)26-19(15)16)21-11-7-6-8-12-22-27(24,25)20(2,3)4/h9-10,13-14,21-22H,5-8,11-12H2,1-4H3
InChIKeyCXODZAJFOCBGBQ-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.66
Rot. Bonds9

About N-[5-[(8-ethyl-2-oxochromen-6-yl)amino]pentyl]-2-methylpropane-2-sulfonamide

N-[5-[(8-ethyl-2-oxochromen-6-yl)amino]pentyl]-2-methylpropane-2-sulfonamide (PubChem CID 118376713) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[5-[(8-ethyl-2-oxochromen-6-yl)amino]pentyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[(8-ethyl-2-oxochromen-6-yl)amino]pentyl]-2-methylpropane-2-sulfonamide
PubChem CID118376713
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC NameN-[5-[(8-ethyl-2-oxochromen-6-yl)amino]pentyl]-2-methylpropane-2-sulfonamide
SMILESCCc1cc(NCCCCCNS(=O)(=O)C(C)(C)C)cc2ccc(=O)oc12
InChIInChI=1S/C20H30N2O4S/c1-5-15-13-17(14-16-9-10-18(23)26-19(15)16)21-11-7-6-8-12-22-27(24,25)20(2,3)4/h9-10,13-14,21-22H,5-8,11-12H2,1-4H3
InChIKeyCXODZAJFOCBGBQ-UHFFFAOYSA-N
XLogP3.66
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(8-ethyl-2-oxochromen-6-yl)amino]pentyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[5-[(8-ethyl-2-oxochromen-6-yl)amino]pentyl]-2-methylpropane-2-sulfonamide (CID 118376713) is N-[5-[(8-ethyl-2-oxochromen-6-yl)amino]pentyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[5-[(8-ethyl-2-oxochromen-6-yl)amino]pentyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[5-[(8-ethyl-2-oxochromen-6-yl)amino]pentyl]-2-methylpropane-2-sulfonamide is CCc1cc(NCCCCCNS(=O)(=O)C(C)(C)C)cc2ccc(=O)oc12.
What is the InChIKey of N-[5-[(8-ethyl-2-oxochromen-6-yl)amino]pentyl]-2-methylpropane-2-sulfonamide?
The InChIKey is CXODZAJFOCBGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-5-15-13-17(14-16-9-10-18(23)26-19(15)16)21-11-7-6-8-12-22-27(24,25)20(2,3)4/h9-10,13-14,21-22H,5-8,11-12H2,1-4H3.
What are the key properties of N-[5-[(8-ethyl-2-oxochromen-6-yl)amino]pentyl]-2-methylpropane-2-sulfonamide?
N-[5-[(8-ethyl-2-oxochromen-6-yl)amino]pentyl]-2-methylpropane-2-sulfonamide has a molecular weight of 394.54 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(8-ethyl-2-oxochromen-6-yl)amino]pentyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 118376713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).