[6-chloro-3-[[3-(methoxysulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

C21H22ClN3O7S — CID 24754134

IUPAC[6-chloro-3-[[3-(methoxysulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCONS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIInChI=1S/C21H22ClN3O7S/c1-12-15-10-17(22)19(32-21(27)25(2)3)11-18(15)31-20(26)16(12)9-13-6-5-7-14(8-13)23-33(28,29)24-30-4/h5-8,10-11,23-24H,9H2,1-4H3
InChIKeyMOBJWMLIEWEQFK-UHFFFAOYSA-N
MW495.94 g/mol
LogP3.21
Rot. Bonds7

About [6-chloro-3-[[3-(methoxysulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

[6-chloro-3-[[3-(methoxysulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 24754134) has the molecular formula C21H22ClN3O7S and a molecular weight of 495.94 g/mol. Its IUPAC name is [6-chloro-3-[[3-(methoxysulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[6-chloro-3-[[3-(methoxysulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID24754134
Molecular FormulaC21H22ClN3O7S
Molecular Weight495.94 g/mol
Exact Mass495.09
IUPAC Name[6-chloro-3-[[3-(methoxysulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCONS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1
InChIInChI=1S/C21H22ClN3O7S/c1-12-15-10-17(22)19(32-21(27)25(2)3)11-18(15)31-20(26)16(12)9-13-6-5-7-14(8-13)23-33(28,29)24-30-4/h5-8,10-11,23-24H,9H2,1-4H3
InChIKeyMOBJWMLIEWEQFK-UHFFFAOYSA-N
XLogP3.21
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-[[3-(methoxysulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [6-chloro-3-[[3-(methoxysulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 24754134) is [6-chloro-3-[[3-(methoxysulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [6-chloro-3-[[3-(methoxysulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [6-chloro-3-[[3-(methoxysulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is CONS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1.
What is the InChIKey of [6-chloro-3-[[3-(methoxysulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is MOBJWMLIEWEQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O7S/c1-12-15-10-17(22)19(32-21(27)25(2)3)11-18(15)31-20(26)16(12)9-13-6-5-7-14(8-13)23-33(28,29)24-30-4/h5-8,10-11,23-24H,9H2,1-4H3.
What are the key properties of [6-chloro-3-[[3-(methoxysulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[6-chloro-3-[[3-(methoxysulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 495.94 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-[[3-(methoxysulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 24754134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).