propan-2-yl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H29N3O6S — CID 26816678

IUPACpropan-2-yl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOc1ccc(NC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H29N3O6S/c1-8-29-16-10-9-15(11-17(16)31(27,28)24(6)7)23-20(25)19-13(4)18(14(5)22-19)21(26)30-12(2)3/h9-12,22H,8H2,1-7H3,(H,23,25)
InChIKeyOCYZOXIMMNZVCD-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.10
Rot. Bonds8

About propan-2-yl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

propan-2-yl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 26816678) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is propan-2-yl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID26816678
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC Namepropan-2-yl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOc1ccc(NC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H29N3O6S/c1-8-29-16-10-9-15(11-17(16)31(27,28)24(6)7)23-20(25)19-13(4)18(14(5)22-19)21(26)30-12(2)3/h9-12,22H,8H2,1-7H3,(H,23,25)
InChIKeyOCYZOXIMMNZVCD-UHFFFAOYSA-N
XLogP3.10
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17414941
ethyl 5-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42025091
methyl 5-[2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42919151
ethyl 4-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 17492838
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-2-(methylamino)acetamide
CID 119693183
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-3,5-dimethylbenzamide
CID 26421618
ethyl 5-[(2R)-2-[3-(dimethylsulfamoyl)-4-methoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25394416
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-propan-2-ylbenzamide
CID 9470040
(2S)-2-amino-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]propanamide
CID 119273214
4-acetyl-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 5033969
propan-2-yl 5-[(5-acetamido-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 36554284
(2S)-2-amino-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-methylpentanamide
CID 119693219

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 26816678) is propan-2-yl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOc1ccc(NC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)cc1S(=O)(=O)N(C)C.
What is the InChIKey of propan-2-yl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is OCYZOXIMMNZVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-8-29-16-10-9-15(11-17(16)31(27,28)24(6)7)23-20(25)19-13(4)18(14(5)22-19)21(26)30-12(2)3/h9-12,22H,8H2,1-7H3,(H,23,25).
What are the key properties of propan-2-yl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
propan-2-yl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 451.55 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 26816678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).