4-[(2-bromo-6-pyrrolidin-1-yl-4-pyridinyl)sulfonyl]aniline

C15H16BrN3O2S — CID 6918689

IUPAC4-[(2-bromo-6-pyrrolidin-1-yl-4-pyridinyl)sulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)c2cc(Br)nc(N3CCCC3)c2)cc1
InChIInChI=1S/C15H16BrN3O2S/c16-14-9-13(10-15(18-14)19-7-1-2-8-19)22(20,21)12-5-3-11(17)4-6-12/h3-6,9-10H,1-2,7-8,17H2
InChIKeyWDFMDNUTOSLOPW-UHFFFAOYSA-N
MW382.28 g/mol
LogP2.86
Rot. Bonds3

About 4-[(2-bromo-6-pyrrolidin-1-yl-4-pyridinyl)sulfonyl]aniline

4-[(2-bromo-6-pyrrolidin-1-yl-4-pyridinyl)sulfonyl]aniline (PubChem CID 6918689) has the molecular formula C15H16BrN3O2S and a molecular weight of 382.28 g/mol. Its IUPAC name is 4-[(2-bromo-6-pyrrolidin-1-yl-4-pyridinyl)sulfonyl]aniline.

Molecular Properties

Compound Name4-[(2-bromo-6-pyrrolidin-1-yl-4-pyridinyl)sulfonyl]aniline
PubChem CID6918689
Molecular FormulaC15H16BrN3O2S
Molecular Weight382.28 g/mol
Exact Mass381.01
IUPAC Name4-[(2-bromo-6-pyrrolidin-1-yl-4-pyridinyl)sulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)c2cc(Br)nc(N3CCCC3)c2)cc1
InChIInChI=1S/C15H16BrN3O2S/c16-14-9-13(10-15(18-14)19-7-1-2-8-19)22(20,21)12-5-3-11(17)4-6-12/h3-6,9-10H,1-2,7-8,17H2
InChIKeyWDFMDNUTOSLOPW-UHFFFAOYSA-N
XLogP2.86
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-6-pyrrolidin-1-yl-4-pyridinyl)sulfonyl]aniline?
The IUPAC name of 4-[(2-bromo-6-pyrrolidin-1-yl-4-pyridinyl)sulfonyl]aniline (CID 6918689) is 4-[(2-bromo-6-pyrrolidin-1-yl-4-pyridinyl)sulfonyl]aniline.
What is the SMILES notation for 4-[(2-bromo-6-pyrrolidin-1-yl-4-pyridinyl)sulfonyl]aniline?
The canonical SMILES for 4-[(2-bromo-6-pyrrolidin-1-yl-4-pyridinyl)sulfonyl]aniline is Nc1ccc(S(=O)(=O)c2cc(Br)nc(N3CCCC3)c2)cc1.
What is the InChIKey of 4-[(2-bromo-6-pyrrolidin-1-yl-4-pyridinyl)sulfonyl]aniline?
The InChIKey is WDFMDNUTOSLOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2S/c16-14-9-13(10-15(18-14)19-7-1-2-8-19)22(20,21)12-5-3-11(17)4-6-12/h3-6,9-10H,1-2,7-8,17H2.
What are the key properties of 4-[(2-bromo-6-pyrrolidin-1-yl-4-pyridinyl)sulfonyl]aniline?
4-[(2-bromo-6-pyrrolidin-1-yl-4-pyridinyl)sulfonyl]aniline has a molecular weight of 382.28 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-6-pyrrolidin-1-yl-4-pyridinyl)sulfonyl]aniline is sourced from PubChem (CID 6918689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).