methyl N-[4-[[2-(5-chloro-3-methylindol-1-yl)acetyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen

C19H22ClN3O5S — CID 158590328

IUPACmethyl N-[4-[[2-(5-chloro-3-methylindol-1-yl)acetyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
SMILESCOC(=O)NS(=O)(=O)c1ccc(NC(=O)Cn2cc(C)c3cc(Cl)ccc32)cc1.[H][H].[H][H]
InChIInChI=1S/C19H18ClN3O5S.2H2/c1-12-10-23(17-8-3-13(20)9-16(12)17)11-18(24)21-14-4-6-15(7-5-14)29(26,27)22-19(25)28-2;;/h3-10H,11H2,1-2H3,(H,21,24)(H,22,25);2*1H
InChIKeyHUJDQRLJKLKXRI-UHFFFAOYSA-N
MW439.92 g/mol
LogP3.78
Rot. Bonds5

About methyl N-[4-[[2-(5-chloro-3-methylindol-1-yl)acetyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen

methyl N-[4-[[2-(5-chloro-3-methylindol-1-yl)acetyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen (PubChem CID 158590328) has the molecular formula C19H22ClN3O5S and a molecular weight of 439.92 g/mol. Its IUPAC name is methyl N-[4-[[2-(5-chloro-3-methylindol-1-yl)acetyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen.

Molecular Properties

Compound Namemethyl N-[4-[[2-(5-chloro-3-methylindol-1-yl)acetyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
PubChem CID158590328
Molecular FormulaC19H22ClN3O5S
Molecular Weight439.92 g/mol
Exact Mass439.10
IUPAC Namemethyl N-[4-[[2-(5-chloro-3-methylindol-1-yl)acetyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
SMILESCOC(=O)NS(=O)(=O)c1ccc(NC(=O)Cn2cc(C)c3cc(Cl)ccc32)cc1.[H][H].[H][H]
InChIInChI=1S/C19H18ClN3O5S.2H2/c1-12-10-23(17-8-3-13(20)9-16(12)17)11-18(24)21-14-4-6-15(7-5-14)29(26,27)22-19(25)28-2;;/h3-10H,11H2,1-2H3,(H,21,24)(H,22,25);2*1H
InChIKeyHUJDQRLJKLKXRI-UHFFFAOYSA-N
XLogP3.78
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[2-(5-chloro-3-methylindol-1-yl)acetyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen?
The IUPAC name of methyl N-[4-[[2-(5-chloro-3-methylindol-1-yl)acetyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen (CID 158590328) is methyl N-[4-[[2-(5-chloro-3-methylindol-1-yl)acetyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen.
What is the SMILES notation for methyl N-[4-[[2-(5-chloro-3-methylindol-1-yl)acetyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen?
The canonical SMILES for methyl N-[4-[[2-(5-chloro-3-methylindol-1-yl)acetyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen is COC(=O)NS(=O)(=O)c1ccc(NC(=O)Cn2cc(C)c3cc(Cl)ccc32)cc1.[H][H].[H][H].
What is the InChIKey of methyl N-[4-[[2-(5-chloro-3-methylindol-1-yl)acetyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen?
The InChIKey is HUJDQRLJKLKXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5S.2H2/c1-12-10-23(17-8-3-13(20)9-16(12)17)11-18(24)21-14-4-6-15(7-5-14)29(26,27)22-19(25)28-2;;/h3-10H,11H2,1-2H3,(H,21,24)(H,22,25);2*1H.
What are the key properties of methyl N-[4-[[2-(5-chloro-3-methylindol-1-yl)acetyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen?
methyl N-[4-[[2-(5-chloro-3-methylindol-1-yl)acetyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen has a molecular weight of 439.92 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[2-(5-chloro-3-methylindol-1-yl)acetyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen is sourced from PubChem (CID 158590328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).