N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzenesulfonamide

C24H22N2O6S — CID 50778708

IUPACN-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2c(NCc3ccccc3)c3ccccc3oc2=O)cc1OC
InChIInChI=1S/C24H22N2O6S/c1-30-20-13-12-17(14-21(20)31-2)33(28,29)26-23-22(25-15-16-8-4-3-5-9-16)18-10-6-7-11-19(18)32-24(23)27/h3-14,25-26H,15H2,1-2H3
InChIKeyLPWYNZHHIWPNAI-UHFFFAOYSA-N
MW466.52 g/mol
LogP4.22
Rot. Bonds8

About N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzenesulfonamide

N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 50778708) has the molecular formula C24H22N2O6S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzenesulfonamide
PubChem CID50778708
Molecular FormulaC24H22N2O6S
Molecular Weight466.52 g/mol
Exact Mass466.12
IUPAC NameN-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2c(NCc3ccccc3)c3ccccc3oc2=O)cc1OC
InChIInChI=1S/C24H22N2O6S/c1-30-20-13-12-17(14-21(20)31-2)33(28,29)26-23-22(25-15-16-8-4-3-5-9-16)18-10-6-7-11-19(18)32-24(23)27/h3-14,25-26H,15H2,1-2H3
InChIKeyLPWYNZHHIWPNAI-UHFFFAOYSA-N
XLogP4.22
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzamide
CID 17252009
N-[4-(benzylamino)-2-oxochromen-3-yl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 50778782
N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4,5-trimethoxybenzamide
CID 17252005
N-[4-(benzylamino)-2-oxochromen-3-yl]-2-(3-methoxyphenyl)acetamide
CID 17251997
N-[4-(ethylamino)-2-oxochromen-3-yl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 50778788
N-[4-(benzylamino)-2-oxochromen-3-yl]benzamide
CID 17251986
3,4-dimethoxy-N-[[4-(phenylmethoxymethyl)phenyl]methyl]benzenesulfonamide
CID 39665317
ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate
CID 170872042
3,5-dimethyl-N-[2-oxo-4-(propylamino)chromen-3-yl]benzenesulfonamide
CID 50778760
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide
CID 22202423
N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-methoxybenzenesulfonamide
CID 50778699
(2R)-N-benzyl-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538141

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzenesulfonamide (CID 50778708) is N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2c(NCc3ccccc3)c3ccccc3oc2=O)cc1OC.
What is the InChIKey of N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is LPWYNZHHIWPNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6S/c1-30-20-13-12-17(14-21(20)31-2)33(28,29)26-23-22(25-15-16-8-4-3-5-9-16)18-10-6-7-11-19(18)32-24(23)27/h3-14,25-26H,15H2,1-2H3.
What are the key properties of N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzenesulfonamide?
N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 466.52 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 50778708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).