N-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide

C18H18N2O5S — CID 31268490

IUPACN-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide
SMILESCc1c(O)ccc2c(CNc3ccc(NS(C)(=O)=O)cc3)cc(=O)oc12
InChIInChI=1S/C18H18N2O5S/c1-11-16(21)8-7-15-12(9-17(22)25-18(11)15)10-19-13-3-5-14(6-4-13)20-26(2,23)24/h3-9,19-21H,10H2,1-2H3
InChIKeyUMZPNMSFSCZTRY-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.79
Rot. Bonds5

About N-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide

N-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide (PubChem CID 31268490) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is N-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide
PubChem CID31268490
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC NameN-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide
SMILESCc1c(O)ccc2c(CNc3ccc(NS(C)(=O)=O)cc3)cc(=O)oc12
InChIInChI=1S/C18H18N2O5S/c1-11-16(21)8-7-15-12(9-17(22)25-18(11)15)10-19-13-3-5-14(6-4-13)20-26(2,23)24/h3-9,19-21H,10H2,1-2H3
InChIKeyUMZPNMSFSCZTRY-UHFFFAOYSA-N
XLogP2.79
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-8-methyl-4-[[4-(4-methylpyrimidin-2-yl)anilino]methyl]chromen-2-one
CID 99186000
4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one
CID 9345429
4-[(4-acetylanilino)methyl]-7,8-dimethylchromen-2-one
CID 9345895
4-[(4-bromo-3-methylanilino)methyl]-7,8-dimethylchromen-2-one
CID 7928687
2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
CID 18421403
4-[[2-(2-fluorophenyl)ethylamino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 9258181
4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 26674418
4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 8992564
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
(4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 9265670
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159
1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate
CID 7093583

Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide (CID 31268490) is N-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide is Cc1c(O)ccc2c(CNc3ccc(NS(C)(=O)=O)cc3)cc(=O)oc12.
What is the InChIKey of N-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide?
The InChIKey is UMZPNMSFSCZTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-11-16(21)8-7-15-12(9-17(22)25-18(11)15)10-19-13-3-5-14(6-4-13)20-26(2,23)24/h3-9,19-21H,10H2,1-2H3.
What are the key properties of N-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide?
N-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide has a molecular weight of 374.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide is sourced from PubChem (CID 31268490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).