2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-[(3-sulfamoylphenyl)methyl]carbamate

C24H31N3O6S — CID 163209079

IUPAC2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-[(3-sulfamoylphenyl)methyl]carbamate
SMILESCCN(CC)c1ccc2c(c1)OC(=O)C(CCOC(=O)NCc1cccc(S(N)(=O)=O)c1)C2C
InChIInChI=1S/C24H31N3O6S/c1-4-27(5-2)18-9-10-20-16(3)21(23(28)33-22(20)14-18)11-12-32-24(29)26-15-17-7-6-8-19(13-17)34(25,30)31/h6-10,13-14,16,21H,4-5,11-12,15H2,1-3H3,(H,26,29)(H2,25,30,31)
InChIKeyMBZYGAXWLRYISI-UHFFFAOYSA-N
MW489.59 g/mol
LogP3.14
Rot. Bonds9

About 2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-[(3-sulfamoylphenyl)methyl]carbamate

2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-[(3-sulfamoylphenyl)methyl]carbamate (PubChem CID 163209079) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is 2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-[(3-sulfamoylphenyl)methyl]carbamate.

Molecular Properties

Compound Name2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-[(3-sulfamoylphenyl)methyl]carbamate
PubChem CID163209079
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-[(3-sulfamoylphenyl)methyl]carbamate
SMILESCCN(CC)c1ccc2c(c1)OC(=O)C(CCOC(=O)NCc1cccc(S(N)(=O)=O)c1)C2C
InChIInChI=1S/C24H31N3O6S/c1-4-27(5-2)18-9-10-20-16(3)21(23(28)33-22(20)14-18)11-12-32-24(29)26-15-17-7-6-8-19(13-17)34(25,30)31/h6-10,13-14,16,21H,4-5,11-12,15H2,1-3H3,(H,26,29)(H2,25,30,31)
InChIKeyMBZYGAXWLRYISI-UHFFFAOYSA-N
XLogP3.14
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-[(3-sulfamoylphenyl)methyl]carbamate with MolForge

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Related Compounds

amino 3-[[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethoxycarbonylamino]methyl]benzoate
CID 175212649
2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-(3H-benzimidazol-5-ylmethyl)carbamate
CID 175221442
N-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]acetamide
CID 163208932
1-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-3-[(4-phenylphenyl)methyl]urea
CID 175210329
3-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]-N-methylpropanamide
CID 163208966
2-hydroxyethyl N-[(3-sulfamoylphenyl)methyl]carbamate
CID 79349048
2-methoxy-N-[(3-sulfamoylphenyl)methyl]acetamide
CID 32567500
(E)-3-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide
CID 163209042
N'-[4-(diethylamino)-2-methylphenyl]-N-[(4-sulfamoylphenyl)methyl]oxamide
CID 108520359
3-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-7-pyridin-3-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 163208989
2-(cyclopropylmethylamino)-N-[(3-sulfamoylphenyl)methyl]acetamide
CID 60859149
3-[(ethylsulfonylamino)methyl]benzenesulfonamide
CID 47337146

Frequently Asked Questions

What is the IUPAC name of 2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-[(3-sulfamoylphenyl)methyl]carbamate?
The IUPAC name of 2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-[(3-sulfamoylphenyl)methyl]carbamate (CID 163209079) is 2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-[(3-sulfamoylphenyl)methyl]carbamate.
What is the SMILES notation for 2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-[(3-sulfamoylphenyl)methyl]carbamate?
The canonical SMILES for 2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-[(3-sulfamoylphenyl)methyl]carbamate is CCN(CC)c1ccc2c(c1)OC(=O)C(CCOC(=O)NCc1cccc(S(N)(=O)=O)c1)C2C.
What is the InChIKey of 2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-[(3-sulfamoylphenyl)methyl]carbamate?
The InChIKey is MBZYGAXWLRYISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-4-27(5-2)18-9-10-20-16(3)21(23(28)33-22(20)14-18)11-12-32-24(29)26-15-17-7-6-8-19(13-17)34(25,30)31/h6-10,13-14,16,21H,4-5,11-12,15H2,1-3H3,(H,26,29)(H2,25,30,31).
What are the key properties of 2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-[(3-sulfamoylphenyl)methyl]carbamate?
2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-[(3-sulfamoylphenyl)methyl]carbamate has a molecular weight of 489.59 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-[(3-sulfamoylphenyl)methyl]carbamate is sourced from PubChem (CID 163209079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).