3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid

C14H18BrNO4S — CID 81480056

IUPAC3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)N1CC(C)C(C)C1
InChIInChI=1S/C14H18BrNO4S/c1-8-6-16(7-9(8)2)21(19,20)13-5-11(14(17)18)4-12(15)10(13)3/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)
InChIKeyNTDBBPOMTFEYKT-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.73
Rot. Bonds3

About 3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid

3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid (PubChem CID 81480056) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
PubChem CID81480056
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)N1CC(C)C(C)C1
InChIInChI=1S/C14H18BrNO4S/c1-8-6-16(7-9(8)2)21(19,20)13-5-11(14(17)18)4-12(15)10(13)3/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)
InChIKeyNTDBBPOMTFEYKT-UHFFFAOYSA-N
XLogP2.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
CID 115965059
3-bromo-4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 106313475
3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoic acid
CID 107215964
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
CID 79188648
3-bromo-5-(3,4-dimethylpyrrolidine-1-carbonyl)-2-methylbenzenesulfonyl chloride
CID 81479645
3-bromo-5-[(3-hydroxycyclobutyl)sulfamoyl]-4-methylbenzoic acid
CID 81488034
3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 104656514
4-bromo-3-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 114362165
3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 61225216
3-bromo-4-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 22748535
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
(3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104065

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid?
The IUPAC name of 3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid (CID 81480056) is 3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)N1CC(C)C(C)C1.
What is the InChIKey of 3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid?
The InChIKey is NTDBBPOMTFEYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-8-6-16(7-9(8)2)21(19,20)13-5-11(14(17)18)4-12(15)10(13)3/h4-5,8-9H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid?
3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid has a molecular weight of 376.27 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid is sourced from PubChem (CID 81480056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).