2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride

C23H28Cl2N4O6S — CID 162315601

IUPAC2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride
SMILESC[NH2+]CCNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1.[Cl-]
InChIInChI=1S/C23H27ClN4O6S.ClH/c1-14-17-12-19(24)21(34-23(30)28(3)4)13-20(17)33-22(29)18(14)11-15-6-5-7-16(10-15)27-35(31,32)26-9-8-25-2;/h5-7,10,12-13,25-27H,8-9,11H2,1-4H3;1H
InChIKeyVJVNDSXZWRVFRY-UHFFFAOYSA-N
MW559.47 g/mol
LogP-1.15
Rot. Bonds9

About 2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride

2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride (PubChem CID 162315601) has the molecular formula C23H28Cl2N4O6S and a molecular weight of 559.47 g/mol. Its IUPAC name is 2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride.

Molecular Properties

Compound Name2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride
PubChem CID162315601
Molecular FormulaC23H28Cl2N4O6S
Molecular Weight559.47 g/mol
Exact Mass558.11
IUPAC Name2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride
SMILESC[NH2+]CCNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1.[Cl-]
InChIInChI=1S/C23H27ClN4O6S.ClH/c1-14-17-12-19(24)21(34-23(30)28(3)4)13-20(17)33-22(29)18(14)11-15-6-5-7-16(10-15)27-35(31,32)26-9-8-25-2;/h5-7,10,12-13,25-27H,8-9,11H2,1-4H3;1H
InChIKeyVJVNDSXZWRVFRY-UHFFFAOYSA-N
XLogP-1.15
TPSA134.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.47
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride with MolForge

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Related Compounds

[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053
CID 87181749
CID 87181749
[3-[[3-(aminosulfanylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 143749853
[6-chloro-4-(2-hydroxyethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139504
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 21024393
[6-chloro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491484
[4-(2-amino-2-oxoethyl)-6-chloro-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139338
[6-isocyano-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139306
[6-chloro-4-methyl-2-oxo-3-[[3-(2,2,2-trifluoroethylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491428
[6-chloro-3-[[3-[1-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 89288034
[6-chloro-4-methyl-2-oxo-3-[[3-(3,3,3-trifluoropropylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491486
[3-[[3-[bis[1-(dimethylamino)ethyl]sulfamoyl]phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 89288093

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride?
The IUPAC name of 2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride (CID 162315601) is 2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride.
What is the SMILES notation for 2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride?
The canonical SMILES for 2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride is C[NH2+]CCNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1.[Cl-].
What is the InChIKey of 2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride?
The InChIKey is VJVNDSXZWRVFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O6S.ClH/c1-14-17-12-19(24)21(34-23(30)28(3)4)13-20(17)33-22(29)18(14)11-15-6-5-7-16(10-15)27-35(31,32)26-9-8-25-2;/h5-7,10,12-13,25-27H,8-9,11H2,1-4H3;1H.
What are the key properties of 2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride?
2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride has a molecular weight of 559.47 g/mol, XLogP of -1.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride is sourced from PubChem (CID 162315601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).