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

C21H24N2O4S — CID 89118473

IUPAC2-methyl-N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide
SMILESCc1c(NCc2ccc(NS(=O)(=O)C(C)(C)C)cc2)ccc2oc(=O)ccc12
InChIInChI=1S/C21H24N2O4S/c1-14-17-9-12-20(24)27-19(17)11-10-18(14)22-13-15-5-7-16(8-6-15)23-28(25,26)21(2,3)4/h5-12,22-23H,13H2,1-4H3
InChIKeyZCZBMDYEHWGXBM-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.25
Rot. Bonds5

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

2-methyl-N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide (PubChem CID 89118473) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-methyl-N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide
PubChem CID89118473
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name2-methyl-N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide
SMILESCc1c(NCc2ccc(NS(=O)(=O)C(C)(C)C)cc2)ccc2oc(=O)ccc12
InChIInChI=1S/C21H24N2O4S/c1-14-17-9-12-20(24)27-19(17)11-10-18(14)22-13-15-5-7-16(8-6-15)23-28(25,26)21(2,3)4/h5-12,22-23H,13H2,1-4H3
InChIKeyZCZBMDYEHWGXBM-UHFFFAOYSA-N
XLogP4.25
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939871
N-[4-[(2,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939392
N-[4-[(4-ethylanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70938934
N-[4-(ethylaminomethyl)phenyl]-2-methylpropane-2-sulfonamide
CID 106911292
N-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2-fluoro-3-methylanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939169
6-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-5-methylchromen-2-one
CID 58144800
N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide
CID 89118402
N-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939425
N-[2-methyl-4-[[(2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide
CID 89118401
N-[4-[(3-fluoroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939384
N-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide
CID 114296474
4-[[4-(tert-butylsulfonylamino)phenyl]methylamino]-2,3,5,6-tetramethyl-N-propan-2-ylbenzamide
CID 118376739

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide (CID 89118473) is 2-methyl-N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide is Cc1c(NCc2ccc(NS(=O)(=O)C(C)(C)C)cc2)ccc2oc(=O)ccc12.
What is the InChIKey of 2-methyl-N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide?
The InChIKey is ZCZBMDYEHWGXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-14-17-9-12-20(24)27-19(17)11-10-18(14)22-13-15-5-7-16(8-6-15)23-28(25,26)21(2,3)4/h5-12,22-23H,13H2,1-4H3.
What are the key properties of 2-methyl-N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide?
2-methyl-N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide has a molecular weight of 400.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[(5-methyl-2-oxochromen-6-yl)amino]methyl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 89118473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).