[3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl]methyl-methylcarbamic acid

C25H30ClN5O6S — CID 172556921

IUPAC[3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl]methyl-methylcarbamic acid
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(CN3CCNCC3)c3ccc(CN(C)C(=O)O)cc3oc2=O)c1Cl
InChIInChI=1S/C25H30ClN5O6S/c1-27-38(35,36)29-21-5-3-4-17(23(21)26)13-19-20(15-31-10-8-28-9-11-31)18-7-6-16(14-30(2)25(33)34)12-22(18)37-24(19)32/h3-7,12,27-29H,8-11,13-15H2,1-2H3,(H,33,34)
InChIKeyYOZOKOLRCCHEIP-UHFFFAOYSA-N
MW564.06 g/mol
LogP2.43
Rot. Bonds9

About [3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl]methyl-methylcarbamic acid

[3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl]methyl-methylcarbamic acid (PubChem CID 172556921) has the molecular formula C25H30ClN5O6S and a molecular weight of 564.06 g/mol. Its IUPAC name is [3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl]methyl-methylcarbamic acid
PubChem CID172556921
Molecular FormulaC25H30ClN5O6S
Molecular Weight564.06 g/mol
Exact Mass563.16
IUPAC Name[3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl]methyl-methylcarbamic acid
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(CN3CCNCC3)c3ccc(CN(C)C(=O)O)cc3oc2=O)c1Cl
InChIInChI=1S/C25H30ClN5O6S/c1-27-38(35,36)29-21-5-3-4-17(23(21)26)13-19-20(15-31-10-8-28-9-11-31)18-7-6-16(14-30(2)25(33)34)12-22(18)37-24(19)32/h3-7,12,27-29H,8-11,13-15H2,1-2H3,(H,33,34)
InChIKeyYOZOKOLRCCHEIP-UHFFFAOYSA-N
XLogP2.43
TPSA144.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.06
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl]methyl-methylcarbamic acid 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

[2-chloro-3-[[6-chloro-7-(dimethylcarbamoyloxy)-2-oxo-4-(piperazin-1-ylmethyl)chromen-3-yl]methyl]phenyl]azanide
CID 168982902
3-[(3-amino-2-methylphenyl)methyl]-7-hydroxy-4-(piperazin-1-ylmethyl)chromen-2-one;dimethylazanide;yttrium
CID 168982928
[3-[(5-amino-6-chlorocyclohexa-1,5-dien-3-yn-1-yl)methyl]-6-fluoro-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate
CID 168982964
2-[3-[[2-chloro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-1,3-thiazole
CID 24753606
[3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate
CID 89233752
methyl 4-[(N-[methyl(2-piperazin-1-ylethyl)sulfamoyl]anilino)methyl]benzoate
CID 126507925
lithium;[4-(azetidin-1-ylmethyl)-3-[(2-chlorobenzene-3-id-1-yl)methyl]-6-fluoro-2-oxochromen-7-yl] N,N-dimethylcarbamate;N,N-dimethylmethanesulfonamide
CID 171565905
1-[(2,6-dichlorophenyl)methyl]piperazine
CID 770796
[4-(2-amino-2-oxoethyl)-6-chloro-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139338
[3-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-4-[[2-fluoroethyl(methyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 168982905
N-[(3-bromo-4-chlorophenyl)methyl]-N-methyl-2-piperazin-1-ylethanamine
CID 83230304
CID 87181285
CID 87181285

Frequently Asked Questions

What is the IUPAC name of [3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl]methyl-methylcarbamic acid?
The IUPAC name of [3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl]methyl-methylcarbamic acid (CID 172556921) is [3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl]methyl-methylcarbamic acid?
The canonical SMILES for [3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl]methyl-methylcarbamic acid is CNS(=O)(=O)Nc1cccc(Cc2c(CN3CCNCC3)c3ccc(CN(C)C(=O)O)cc3oc2=O)c1Cl.
What is the InChIKey of [3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl]methyl-methylcarbamic acid?
The InChIKey is YOZOKOLRCCHEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O6S/c1-27-38(35,36)29-21-5-3-4-17(23(21)26)13-19-20(15-31-10-8-28-9-11-31)18-7-6-16(14-30(2)25(33)34)12-22(18)37-24(19)32/h3-7,12,27-29H,8-11,13-15H2,1-2H3,(H,33,34).
What are the key properties of [3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl]methyl-methylcarbamic acid?
[3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl]methyl-methylcarbamic acid has a molecular weight of 564.06 g/mol, XLogP of 2.43, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-chloro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 172556921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).