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

C20H22N2O4S — CID 89118401

IUPACN-[2-methyl-4-[[(2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide
SMILESCc1cc(CNc2ccc3oc(=O)ccc3c2)ccc1NS(=O)(=O)C(C)C
InChIInChI=1S/C20H22N2O4S/c1-13(2)27(24,25)22-18-7-4-15(10-14(18)3)12-21-17-6-8-19-16(11-17)5-9-20(23)26-19/h4-11,13,21-22H,12H2,1-3H3
InChIKeyAYFGMTYAFHCYIU-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.86
Rot. Bonds6

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

N-[2-methyl-4-[[(2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide (PubChem CID 89118401) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[2-methyl-4-[[(2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-methyl-4-[[(2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide
PubChem CID89118401
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-[2-methyl-4-[[(2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide
SMILESCc1cc(CNc2ccc3oc(=O)ccc3c2)ccc1NS(=O)(=O)C(C)C
InChIInChI=1S/C20H22N2O4S/c1-13(2)27(24,25)22-18-7-4-15(10-14(18)3)12-21-17-6-8-19-16(11-17)5-9-20(23)26-19/h4-11,13,21-22H,12H2,1-3H3
InChIKeyAYFGMTYAFHCYIU-UHFFFAOYSA-N
XLogP3.86
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.86
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-[2-methyl-4-[[(2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide?
The IUPAC name of N-[2-methyl-4-[[(2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide (CID 89118401) is N-[2-methyl-4-[[(2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[2-methyl-4-[[(2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[2-methyl-4-[[(2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide is Cc1cc(CNc2ccc3oc(=O)ccc3c2)ccc1NS(=O)(=O)C(C)C.
What is the InChIKey of N-[2-methyl-4-[[(2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide?
The InChIKey is AYFGMTYAFHCYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13(2)27(24,25)22-18-7-4-15(10-14(18)3)12-21-17-6-8-19-16(11-17)5-9-20(23)26-19/h4-11,13,21-22H,12H2,1-3H3.
What are the key properties of N-[2-methyl-4-[[(2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide?
N-[2-methyl-4-[[(2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide has a molecular weight of 386.47 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[[(2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 89118401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).