1-(2-bromophenyl)-N,2,5-trimethyl-N-[(2R)-1-methylsulfonylpropan-2-yl]pyrrole-3-carboxamide

C18H23BrN2O3S — CID 99807299

IUPAC1-(2-bromophenyl)-N,2,5-trimethyl-N-[(2R)-1-methylsulfonylpropan-2-yl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)N(C)[C@H](C)CS(C)(=O)=O)c(C)n1-c1ccccc1Br
InChIInChI=1S/C18H23BrN2O3S/c1-12-10-15(18(22)20(4)13(2)11-25(5,23)24)14(3)21(12)17-9-7-6-8-16(17)19/h6-10,13H,11H2,1-5H3/t13-/m1/s1
InChIKeyJZDDACKULIAKEB-CYBMUJFWSA-N
MW427.36 g/mol
LogP3.36
Rot. Bonds5

About 1-(2-bromophenyl)-N,2,5-trimethyl-N-[(2R)-1-methylsulfonylpropan-2-yl]pyrrole-3-carboxamide

1-(2-bromophenyl)-N,2,5-trimethyl-N-[(2R)-1-methylsulfonylpropan-2-yl]pyrrole-3-carboxamide (PubChem CID 99807299) has the molecular formula C18H23BrN2O3S and a molecular weight of 427.36 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N,2,5-trimethyl-N-[(2R)-1-methylsulfonylpropan-2-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(2-bromophenyl)-N,2,5-trimethyl-N-[(2R)-1-methylsulfonylpropan-2-yl]pyrrole-3-carboxamide
PubChem CID99807299
Molecular FormulaC18H23BrN2O3S
Molecular Weight427.36 g/mol
Exact Mass426.06
IUPAC Name1-(2-bromophenyl)-N,2,5-trimethyl-N-[(2R)-1-methylsulfonylpropan-2-yl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)N(C)[C@H](C)CS(C)(=O)=O)c(C)n1-c1ccccc1Br
InChIInChI=1S/C18H23BrN2O3S/c1-12-10-15(18(22)20(4)13(2)11-25(5,23)24)14(3)21(12)17-9-7-6-8-16(17)19/h6-10,13H,11H2,1-5H3/t13-/m1/s1
InChIKeyJZDDACKULIAKEB-CYBMUJFWSA-N
XLogP3.36
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-(1-aminopropan-2-yl)-1-(2-bromophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 119583586
N-(3-aminobutyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 119497634
2-bromo-N-ethyl-N-[(2R)-1-methylsulfonylpropan-2-yl]benzamide
CID 96531857
2-methoxy-N-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]benzamide
CID 95171532
N-(2-aminoethyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 119384070
N-(1-aminopropan-2-yl)-N,2,5-trimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 119583884
(4-aminopiperidin-1-yl)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119375203
N-(1-aminopropan-2-yl)-1-(4-methoxyphenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 119583971
N-ethyl-N-(2-hydroxyethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide
CID 78855060
2-bromo-N-methyl-N-pentan-3-ylbenzamide
CID 43571450
[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56533673
N-(1-cyanopropan-2-yl)-N,2,5-trimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxamide
CID 56523461

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-N,2,5-trimethyl-N-[(2R)-1-methylsulfonylpropan-2-yl]pyrrole-3-carboxamide?
The IUPAC name of 1-(2-bromophenyl)-N,2,5-trimethyl-N-[(2R)-1-methylsulfonylpropan-2-yl]pyrrole-3-carboxamide (CID 99807299) is 1-(2-bromophenyl)-N,2,5-trimethyl-N-[(2R)-1-methylsulfonylpropan-2-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(2-bromophenyl)-N,2,5-trimethyl-N-[(2R)-1-methylsulfonylpropan-2-yl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(2-bromophenyl)-N,2,5-trimethyl-N-[(2R)-1-methylsulfonylpropan-2-yl]pyrrole-3-carboxamide is Cc1cc(C(=O)N(C)[C@H](C)CS(C)(=O)=O)c(C)n1-c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-N,2,5-trimethyl-N-[(2R)-1-methylsulfonylpropan-2-yl]pyrrole-3-carboxamide?
The InChIKey is JZDDACKULIAKEB-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23BrN2O3S/c1-12-10-15(18(22)20(4)13(2)11-25(5,23)24)14(3)21(12)17-9-7-6-8-16(17)19/h6-10,13H,11H2,1-5H3/t13-/m1/s1.
What are the key properties of 1-(2-bromophenyl)-N,2,5-trimethyl-N-[(2R)-1-methylsulfonylpropan-2-yl]pyrrole-3-carboxamide?
1-(2-bromophenyl)-N,2,5-trimethyl-N-[(2R)-1-methylsulfonylpropan-2-yl]pyrrole-3-carboxamide has a molecular weight of 427.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-N,2,5-trimethyl-N-[(2R)-1-methylsulfonylpropan-2-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 99807299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).