CID 87181749

C23H23ClKN4O6S — CID 87181749

IUPAC—
SMILESCc1c(Cc2cccc(NS(=O)(=O)NCCC#N)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12.[K]
InChIInChI=1S/C23H23ClN4O6S.K/c1-14-17-12-19(24)21(34-23(30)28(2)3)13-20(17)33-22(29)18(14)11-15-6-4-7-16(10-15)27-35(31,32)26-9-5-8-25;/h4,6-7,10,12-13,26-27H,5,9,11H2,1-3H3;
InChIKeyCDVXGHYCDOEGAE-UHFFFAOYSA-N
MW558.08 g/mol
LogP3.19
Rot. Bonds8

About CID 87181749

CID 87181749 (PubChem CID 87181749) has the molecular formula C23H23ClKN4O6S and a molecular weight of 558.08 g/mol.

Molecular Properties

Compound NameCID 87181749
PubChem CID87181749
Molecular FormulaC23H23ClKN4O6S
Molecular Weight558.08 g/mol
Exact Mass557.07
IUPAC Name—
SMILESCc1c(Cc2cccc(NS(=O)(=O)NCCC#N)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12.[K]
InChIInChI=1S/C23H23ClN4O6S.K/c1-14-17-12-19(24)21(34-23(30)28(2)3)13-20(17)33-22(29)18(14)11-15-6-4-7-16(10-15)27-35(31,32)26-9-5-8-25;/h4,6-7,10,12-13,26-27H,5,9,11H2,1-3H3;
InChIKeyCDVXGHYCDOEGAE-UHFFFAOYSA-N
XLogP3.19
TPSA141.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.08
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 87181749 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053
2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride
CID 162315601
3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile
CID 123996361
[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

Frequently Asked Questions

What is the IUPAC name of CID 87181749?
The IUPAC name of CID 87181749 (CID 87181749) is not available.
What is the SMILES notation for CID 87181749?
The canonical SMILES for CID 87181749 is Cc1c(Cc2cccc(NS(=O)(=O)NCCC#N)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12.[K].
What is the InChIKey of CID 87181749?
The InChIKey is CDVXGHYCDOEGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O6S.K/c1-14-17-12-19(24)21(34-23(30)28(2)3)13-20(17)33-22(29)18(14)11-15-6-4-7-16(10-15)27-35(31,32)26-9-5-8-25;/h4,6-7,10,12-13,26-27H,5,9,11H2,1-3H3;.
What are the key properties of CID 87181749?
CID 87181749 has a molecular weight of 558.08 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87181749 is sourced from PubChem (CID 87181749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).