methyl N-[4-[2-[(3-ethyl-2-hydroxy-4-methylpyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamate

C18H23N3O6S — CID 90896415

IUPACmethyl N-[4-[2-[(3-ethyl-2-hydroxy-4-methylpyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamate
SMILESCCc1c(C)cn(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)OC)cc2)c1O
InChIInChI=1S/C18H23N3O6S/c1-4-15-12(2)11-21(16(15)22)17(23)19-10-9-13-5-7-14(8-6-13)28(25,26)20-18(24)27-3/h5-8,11,22H,4,9-10H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyDMVHYKQCTYUOOS-UHFFFAOYSA-N
MW409.46 g/mol
LogP1.91
Rot. Bonds6

About methyl N-[4-[2-[(3-ethyl-2-hydroxy-4-methylpyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamate

methyl N-[4-[2-[(3-ethyl-2-hydroxy-4-methylpyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamate (PubChem CID 90896415) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is methyl N-[4-[2-[(3-ethyl-2-hydroxy-4-methylpyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[(3-ethyl-2-hydroxy-4-methylpyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamate
PubChem CID90896415
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Namemethyl N-[4-[2-[(3-ethyl-2-hydroxy-4-methylpyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamate
SMILESCCc1c(C)cn(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)OC)cc2)c1O
InChIInChI=1S/C18H23N3O6S/c1-4-15-12(2)11-21(16(15)22)17(23)19-10-9-13-5-7-14(8-6-13)28(25,26)20-18(24)27-3/h5-8,11,22H,4,9-10H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyDMVHYKQCTYUOOS-UHFFFAOYSA-N
XLogP1.91
TPSA126.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[(3-ethyl-2-hydroxy-4-methylpyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamate?
The IUPAC name of methyl N-[4-[2-[(3-ethyl-2-hydroxy-4-methylpyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamate (CID 90896415) is methyl N-[4-[2-[(3-ethyl-2-hydroxy-4-methylpyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamate.
What is the SMILES notation for methyl N-[4-[2-[(3-ethyl-2-hydroxy-4-methylpyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamate?
The canonical SMILES for methyl N-[4-[2-[(3-ethyl-2-hydroxy-4-methylpyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamate is CCc1c(C)cn(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)OC)cc2)c1O.
What is the InChIKey of methyl N-[4-[2-[(3-ethyl-2-hydroxy-4-methylpyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamate?
The InChIKey is DMVHYKQCTYUOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-4-15-12(2)11-21(16(15)22)17(23)19-10-9-13-5-7-14(8-6-13)28(25,26)20-18(24)27-3/h5-8,11,22H,4,9-10H2,1-3H3,(H,19,23)(H,20,24).
What are the key properties of methyl N-[4-[2-[(3-ethyl-2-hydroxy-4-methylpyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamate?
methyl N-[4-[2-[(3-ethyl-2-hydroxy-4-methylpyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamate has a molecular weight of 409.46 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[(3-ethyl-2-hydroxy-4-methylpyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 90896415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).