N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide

C20H28N2O4S — CID 89118402

IUPACN-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCc1c(NCC2CCC(NS(=O)(=O)C(C)C)CC2)ccc2oc(=O)ccc12
InChIInChI=1S/C20H28N2O4S/c1-13(2)27(24,25)22-16-6-4-15(5-7-16)12-21-18-9-10-19-17(14(18)3)8-11-20(23)26-19/h8-11,13,15-16,21-22H,4-7,12H2,1-3H3
InChIKeyOFKAZVHQVDTSFC-UHFFFAOYSA-N
MW392.52 g/mol
LogP3.40
Rot. Bonds6

About N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide

N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide (PubChem CID 89118402) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide
PubChem CID89118402
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC NameN-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCc1c(NCC2CCC(NS(=O)(=O)C(C)C)CC2)ccc2oc(=O)ccc12
InChIInChI=1S/C20H28N2O4S/c1-13(2)27(24,25)22-16-6-4-15(5-7-16)12-21-18-9-10-19-17(14(18)3)8-11-20(23)26-19/h8-11,13,15-16,21-22H,4-7,12H2,1-3H3
InChIKeyOFKAZVHQVDTSFC-UHFFFAOYSA-N
XLogP3.40
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide?
The IUPAC name of N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide (CID 89118402) is N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide is Cc1c(NCC2CCC(NS(=O)(=O)C(C)C)CC2)ccc2oc(=O)ccc12.
What is the InChIKey of N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide?
The InChIKey is OFKAZVHQVDTSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-13(2)27(24,25)22-16-6-4-15(5-7-16)12-21-18-9-10-19-17(14(18)3)8-11-20(23)26-19/h8-11,13,15-16,21-22H,4-7,12H2,1-3H3.
What are the key properties of N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide?
N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide has a molecular weight of 392.52 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 89118402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).