4-bromo-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide

C17H21BrN2OS — CID 78895643

IUPAC4-bromo-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCSc1ccc(CN(C)C(=O)c2cc(Br)cn2C(C)C)cc1
InChIInChI=1S/C17H21BrN2OS/c1-12(2)20-11-14(18)9-16(20)17(21)19(3)10-13-5-7-15(22-4)8-6-13/h5-9,11-12H,10H2,1-4H3
InChIKeyZYRGJUCHBJIMLF-UHFFFAOYSA-N
MW381.34 g/mol
LogP4.83
Rot. Bonds5

About 4-bromo-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide

4-bromo-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 78895643) has the molecular formula C17H21BrN2OS and a molecular weight of 381.34 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID78895643
Molecular FormulaC17H21BrN2OS
Molecular Weight381.34 g/mol
Exact Mass380.06
IUPAC Name4-bromo-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCSc1ccc(CN(C)C(=O)c2cc(Br)cn2C(C)C)cc1
InChIInChI=1S/C17H21BrN2OS/c1-12(2)20-11-14(18)9-16(20)17(21)19(3)10-13-5-7-15(22-4)8-6-13/h5-9,11-12H,10H2,1-4H3
InChIKeyZYRGJUCHBJIMLF-UHFFFAOYSA-N
XLogP4.83
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(2-methoxypropyl)-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 112754506
4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 64511499
4-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]butanoic acid
CID 43640140
N-(3-amino-2,2-dimethylpropyl)-4-bromo-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 79652985
N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide
CID 115193789
2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 43346484
4-bromo-N-methoxy-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 60954917
4-bromo-N-methyl-N-pentan-2-yl-1-propan-2-ylpyrrole-2-carboxamide
CID 43641769
4-bromo-1-cyclopropyl-N-[(4-fluorophenyl)methyl]-N-methylpyrrole-2-carboxamide
CID 60960256
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-propan-2-ylamino]acetic acid
CID 60831562
4-bromo-N-methyl-N-[(4-methylphenyl)methyl]-1-propylpyrrole-2-carboxamide
CID 43641304
N,1-dimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrazole-4-carboxamide
CID 39969648

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide (CID 78895643) is 4-bromo-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide is CSc1ccc(CN(C)C(=O)c2cc(Br)cn2C(C)C)cc1.
What is the InChIKey of 4-bromo-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is ZYRGJUCHBJIMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2OS/c1-12(2)20-11-14(18)9-16(20)17(21)19(3)10-13-5-7-15(22-4)8-6-13/h5-9,11-12H,10H2,1-4H3.
What are the key properties of 4-bromo-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide?
4-bromo-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 381.34 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 78895643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).