4-bromo-1-cyclopropyl-N-(2-ethylsulfonylethyl)pyrrole-2-carboxamide

C12H17BrN2O3S — CID 114111098

IUPAC4-bromo-1-cyclopropyl-N-(2-ethylsulfonylethyl)pyrrole-2-carboxamide
SMILESCCS(=O)(=O)CCNC(=O)c1cc(Br)cn1C1CC1
InChIInChI=1S/C12H17BrN2O3S/c1-2-19(17,18)6-5-14-12(16)11-7-9(13)8-15(11)10-3-4-10/h7-8,10H,2-6H2,1H3,(H,14,16)
InChIKeyYDBUBPKFYLWCGE-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.75
Rot. Bonds6

About 4-bromo-1-cyclopropyl-N-(2-ethylsulfonylethyl)pyrrole-2-carboxamide

4-bromo-1-cyclopropyl-N-(2-ethylsulfonylethyl)pyrrole-2-carboxamide (PubChem CID 114111098) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 4-bromo-1-cyclopropyl-N-(2-ethylsulfonylethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-cyclopropyl-N-(2-ethylsulfonylethyl)pyrrole-2-carboxamide
PubChem CID114111098
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name4-bromo-1-cyclopropyl-N-(2-ethylsulfonylethyl)pyrrole-2-carboxamide
SMILESCCS(=O)(=O)CCNC(=O)c1cc(Br)cn1C1CC1
InChIInChI=1S/C12H17BrN2O3S/c1-2-19(17,18)6-5-14-12(16)11-7-9(13)8-15(11)10-3-4-10/h7-8,10H,2-6H2,1H3,(H,14,16)
InChIKeyYDBUBPKFYLWCGE-UHFFFAOYSA-N
XLogP1.75
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-cyclopropyl-N-(3-methylsulfonylpropyl)pyrrole-2-carboxamide
CID 54905476
4-bromo-1-cyclopropyl-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide
CID 62659546
4-bromo-1-cyclopropyl-N-(2-methoxyethyl)pyrrole-2-carboxamide
CID 43640614
4-bromo-1-cyclopropyl-N-[2-(dimethylcarbamoylamino)ethyl]pyrrole-2-carboxamide
CID 83121332
4-bromo-1-cyclopropyl-N-(3-methoxypropyl)pyrrole-2-carboxamide
CID 43641446
methyl 4-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoate
CID 61249864
4-bromo-1-cyclopropyl-N-[2-(4-hydroxyphenyl)ethyl]pyrrole-2-carboxamide
CID 61018427
4-bromo-1-cyclopropyl-N-[2-(1-methylpyrazol-4-yl)ethyl]pyrrole-2-carboxamide
CID 80683115
4-bromo-1-cyclopropyl-N-(2,2-dimethoxyethyl)pyrrole-2-carboxamide
CID 61248178
N-(azetidin-3-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide
CID 66187704
4-bromo-1-cyclopropyl-N-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-2-carboxamide
CID 103007204
4-bromo-1-cyclopropyl-N-[2-(dimethylamino)-2-methylpropyl]pyrrole-2-carboxamide
CID 61249209

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-cyclopropyl-N-(2-ethylsulfonylethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-cyclopropyl-N-(2-ethylsulfonylethyl)pyrrole-2-carboxamide (CID 114111098) is 4-bromo-1-cyclopropyl-N-(2-ethylsulfonylethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-cyclopropyl-N-(2-ethylsulfonylethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-cyclopropyl-N-(2-ethylsulfonylethyl)pyrrole-2-carboxamide is CCS(=O)(=O)CCNC(=O)c1cc(Br)cn1C1CC1.
What is the InChIKey of 4-bromo-1-cyclopropyl-N-(2-ethylsulfonylethyl)pyrrole-2-carboxamide?
The InChIKey is YDBUBPKFYLWCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-2-19(17,18)6-5-14-12(16)11-7-9(13)8-15(11)10-3-4-10/h7-8,10H,2-6H2,1H3,(H,14,16).
What are the key properties of 4-bromo-1-cyclopropyl-N-(2-ethylsulfonylethyl)pyrrole-2-carboxamide?
4-bromo-1-cyclopropyl-N-(2-ethylsulfonylethyl)pyrrole-2-carboxamide has a molecular weight of 349.25 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-cyclopropyl-N-(2-ethylsulfonylethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 114111098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).