4-bromo-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-1-methylpyrrole-2-carboxamide

C11H17BrN2O2S — CID 96565339

IUPAC4-bromo-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-1-methylpyrrole-2-carboxamide
SMILESCSC[C@@](C)(O)CNC(=O)c1cc(Br)cn1C
InChIInChI=1S/C11H17BrN2O2S/c1-11(16,7-17-3)6-13-10(15)9-4-8(12)5-14(9)2/h4-5,16H,6-7H2,1-3H3,(H,13,15)/t11-/m0/s1
InChIKeyMVSZRXMFAAELSU-NSHDSACASA-N
MW321.24 g/mol
LogP1.63
Rot. Bonds5

About 4-bromo-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-1-methylpyrrole-2-carboxamide

4-bromo-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-1-methylpyrrole-2-carboxamide (PubChem CID 96565339) has the molecular formula C11H17BrN2O2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-1-methylpyrrole-2-carboxamide
PubChem CID96565339
Molecular FormulaC11H17BrN2O2S
Molecular Weight321.24 g/mol
Exact Mass320.02
IUPAC Name4-bromo-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-1-methylpyrrole-2-carboxamide
SMILESCSC[C@@](C)(O)CNC(=O)c1cc(Br)cn1C
InChIInChI=1S/C11H17BrN2O2S/c1-11(16,7-17-3)6-13-10(15)9-4-8(12)5-14(9)2/h4-5,16H,6-7H2,1-3H3,(H,13,15)/t11-/m0/s1
InChIKeyMVSZRXMFAAELSU-NSHDSACASA-N
XLogP1.63
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(2-hydroxy-2-methylpropyl)-1-methylpyrrole-2-carboxamide
CID 65111825
4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-methylpyrrole-2-carboxamide
CID 103839927
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 103711873
4-bromo-2,6-difluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 103747096
4-bromo-N-[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]thiophene-2-carboxamide
CID 99695648
3-ethyl-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-methylpyrazole-5-carboxamide
CID 114163305
4-bromo-N-[(2S)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-1-methylpyrrole-2-carboxamide
CID 96570496
4-bromo-N-(2,3-dihydroxy-2-methylpropyl)-1-ethylpyrrole-2-carboxamide
CID 66170742
2-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107473753
2-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzamide
CID 103773569
3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide
CID 103720300
4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 103767831

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-1-methylpyrrole-2-carboxamide (CID 96565339) is 4-bromo-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-1-methylpyrrole-2-carboxamide is CSC[C@@](C)(O)CNC(=O)c1cc(Br)cn1C.
What is the InChIKey of 4-bromo-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is MVSZRXMFAAELSU-NSHDSACASA-N. The full InChI is InChI=1S/C11H17BrN2O2S/c1-11(16,7-17-3)6-13-10(15)9-4-8(12)5-14(9)2/h4-5,16H,6-7H2,1-3H3,(H,13,15)/t11-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-1-methylpyrrole-2-carboxamide?
4-bromo-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 321.24 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 96565339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).