N-cyclopropyl-3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-methoxybenzenesulfonamide

C22H24N2O5S — CID 34066534

IUPACN-cyclopropyl-3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CC2)cc1NCc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C22H24N2O5S/c1-13-4-8-18-15(10-21(25)29-22(18)14(13)2)12-23-19-11-17(7-9-20(19)28-3)30(26,27)24-16-5-6-16/h4,7-11,16,23-24H,5-6,12H2,1-3H3
InChIKeyNDUPOQBQCYMNSJ-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.47
Rot. Bonds7

About N-cyclopropyl-3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-methoxybenzenesulfonamide

N-cyclopropyl-3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-methoxybenzenesulfonamide (PubChem CID 34066534) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-cyclopropyl-3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-methoxybenzenesulfonamide
PubChem CID34066534
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC NameN-cyclopropyl-3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CC2)cc1NCc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C22H24N2O5S/c1-13-4-8-18-15(10-21(25)29-22(18)14(13)2)12-23-19-11-17(7-9-20(19)28-3)30(26,27)24-16-5-6-16/h4,7-11,16,23-24H,5-6,12H2,1-3H3
InChIKeyNDUPOQBQCYMNSJ-UHFFFAOYSA-N
XLogP3.47
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-cyclopropyl-4-methoxybenzenesulfonamide
CID 60535395
N-[5-(cyclopropylsulfamoyl)-2-methoxyphenyl]-2-(methylamino)acetamide
CID 119701916
N-[5-(cyclopropylsulfamoyl)-2-methoxyphenyl]-2-thiophen-2-ylacetamide
CID 33159236
N-cyclopropyl-4-methoxy-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzenesulfonamide
CID 42949719
N-[3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylphenyl]acetamide
CID 34068677
N-(4-tert-butylphenyl)-2-[5-(cyclopropylsulfamoyl)-2-methoxyanilino]acetamide
CID 31417807
N-[5-(cyclopropylsulfamoyl)-2-methoxyphenyl]-2-(2,6-dimethylphenoxy)acetamide
CID 46535363
4-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7,8-dimethylchromen-2-one
CID 9001422
N-(4-tert-butylcyclohexyl)-3,4-dimethoxybenzenesulfonamide
CID 22772433
3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylbenzamide
CID 60537644
4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one
CID 9346800
4-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one
CID 8551444

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-methoxybenzenesulfonamide?
The IUPAC name of N-cyclopropyl-3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-methoxybenzenesulfonamide (CID 34066534) is N-cyclopropyl-3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-cyclopropyl-3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC2CC2)cc1NCc1cc(=O)oc2c(C)c(C)ccc12.
What is the InChIKey of N-cyclopropyl-3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-methoxybenzenesulfonamide?
The InChIKey is NDUPOQBQCYMNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-13-4-8-18-15(10-21(25)29-22(18)14(13)2)12-23-19-11-17(7-9-20(19)28-3)30(26,27)24-16-5-6-16/h4,7-11,16,23-24H,5-6,12H2,1-3H3.
What are the key properties of N-cyclopropyl-3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-methoxybenzenesulfonamide?
N-cyclopropyl-3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-methoxybenzenesulfonamide has a molecular weight of 428.51 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 34066534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).