1-(4-bromo-3-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol

C14H21BrN2O3S — CID 66052371

IUPAC1-(4-bromo-3-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCc1cc(S(=O)(=O)N2CC(O)CC2CN(C)C)ccc1Br
InChIInChI=1S/C14H21BrN2O3S/c1-10-6-13(4-5-14(10)15)21(19,20)17-9-12(18)7-11(17)8-16(2)3/h4-6,11-12,18H,7-9H2,1-3H3
InChIKeyVSXGQMJUAVIEEM-UHFFFAOYSA-N
MW377.30 g/mol
LogP1.44
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol

1-(4-bromo-3-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 66052371) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID66052371
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name1-(4-bromo-3-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCc1cc(S(=O)(=O)N2CC(O)CC2CN(C)C)ccc1Br
InChIInChI=1S/C14H21BrN2O3S/c1-10-6-13(4-5-14(10)15)21(19,20)17-9-12(18)7-11(17)8-16(2)3/h4-6,11-12,18H,7-9H2,1-3H3
InChIKeyVSXGQMJUAVIEEM-UHFFFAOYSA-N
XLogP1.44
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-(4-bromo-3-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 66052371) is 1-(4-bromo-3-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol is Cc1cc(S(=O)(=O)N2CC(O)CC2CN(C)C)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is VSXGQMJUAVIEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-10-6-13(4-5-14(10)15)21(19,20)17-9-12(18)7-11(17)8-16(2)3/h4-6,11-12,18H,7-9H2,1-3H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-(4-bromo-3-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 377.30 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 66052371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).