3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile

C20H18ClN3O4S — CID 123996361

IUPAC3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile
SMILESCc1c(Cc2cccc(NS(=O)(=O)NCCC#N)c2)c(=O)oc2ccc(Cl)cc12
InChIInChI=1S/C20H18ClN3O4S/c1-13-17-12-15(21)6-7-19(17)28-20(25)18(13)11-14-4-2-5-16(10-14)24-29(26,27)23-9-3-8-22/h2,4-7,10,12,23-24H,3,9,11H2,1H3
InChIKeyWKDLBUUUFZGLSB-UHFFFAOYSA-N
MW431.90 g/mol
LogP3.51
Rot. Bonds7

About 3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile

3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile (PubChem CID 123996361) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is 3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile.

Molecular Properties

Compound Name3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile
PubChem CID123996361
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC Name3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile
SMILESCc1c(Cc2cccc(NS(=O)(=O)NCCC#N)c2)c(=O)oc2ccc(Cl)cc12
InChIInChI=1S/C20H18ClN3O4S/c1-13-17-12-15(21)6-7-19(17)28-20(25)18(13)11-14-4-2-5-16(10-14)24-29(26,27)23-9-3-8-22/h2,4-7,10,12,23-24H,3,9,11H2,1H3
InChIKeyWKDLBUUUFZGLSB-UHFFFAOYSA-N
XLogP3.51
TPSA112.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 87181749
CID 87181749
4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile
CID 123261355
[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053
6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one
CID 91543983
2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride
CID 162315601
7-(3-cyanophenyl)-3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene
CID 87181091
4,6-dimethyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-(1,3-thiazol-2-yloxy)chromen-2-one
CID 24753974
[6-isocyano-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139306
3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile
CID 123846534
7-(2,3-dihydro-1,3-thiazol-2-yloxy)-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]chromen-2-one
CID 163624273
[4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 59139410
4-methyl-3-[[3-(oxetan-3-ylsulfamoylamino)phenyl]methyl]-7-pyridin-2-yloxychromen-2-one
CID 172566150

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile?
The IUPAC name of 3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile (CID 123996361) is 3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile.
What is the SMILES notation for 3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile?
The canonical SMILES for 3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile is Cc1c(Cc2cccc(NS(=O)(=O)NCCC#N)c2)c(=O)oc2ccc(Cl)cc12.
What is the InChIKey of 3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile?
The InChIKey is WKDLBUUUFZGLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-13-17-12-15(21)6-7-19(17)28-20(25)18(13)11-14-4-2-5-16(10-14)24-29(26,27)23-9-3-8-22/h2,4-7,10,12,23-24H,3,9,11H2,1H3.
What are the key properties of 3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile?
3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile has a molecular weight of 431.90 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile is sourced from PubChem (CID 123996361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).