4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluorobenzenesulfonamide

C17H20BrFN4O2S — CID 58988143

IUPAC4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluorobenzenesulfonamide
SMILESC[C@@H]1CN(c2cncc(NS(=O)(=O)c3ccc(Br)c(F)c3)c2)C[C@H](C)N1
InChIInChI=1S/C17H20BrFN4O2S/c1-11-9-23(10-12(2)21-11)14-5-13(7-20-8-14)22-26(24,25)15-3-4-16(18)17(19)6-15/h3-8,11-12,21-22H,9-10H2,1-2H3/t11-,12+
InChIKeySBHXTQUNCGDDJN-TXEJJXNPSA-N
MW443.34 g/mol
LogP2.97
Rot. Bonds4

About 4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluorobenzenesulfonamide

4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluorobenzenesulfonamide (PubChem CID 58988143) has the molecular formula C17H20BrFN4O2S and a molecular weight of 443.34 g/mol. Its IUPAC name is 4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluorobenzenesulfonamide
PubChem CID58988143
Molecular FormulaC17H20BrFN4O2S
Molecular Weight443.34 g/mol
Exact Mass442.05
IUPAC Name4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluorobenzenesulfonamide
SMILESC[C@@H]1CN(c2cncc(NS(=O)(=O)c3ccc(Br)c(F)c3)c2)C[C@H](C)N1
InChIInChI=1S/C17H20BrFN4O2S/c1-11-9-23(10-12(2)21-11)14-5-13(7-20-8-14)22-26(24,25)15-3-4-16(18)17(19)6-15/h3-8,11-12,21-22H,9-10H2,1-2H3/t11-,12+
InChIKeySBHXTQUNCGDDJN-TXEJJXNPSA-N
XLogP2.97
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluorobenzenesulfonamide (CID 58988143) is 4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluorobenzenesulfonamide is C[C@@H]1CN(c2cncc(NS(=O)(=O)c3ccc(Br)c(F)c3)c2)C[C@H](C)N1.
What is the InChIKey of 4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluorobenzenesulfonamide?
The InChIKey is SBHXTQUNCGDDJN-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H20BrFN4O2S/c1-11-9-23(10-12(2)21-11)14-5-13(7-20-8-14)22-26(24,25)15-3-4-16(18)17(19)6-15/h3-8,11-12,21-22H,9-10H2,1-2H3/t11-,12+.
What are the key properties of 4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluorobenzenesulfonamide?
4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluorobenzenesulfonamide has a molecular weight of 443.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 58988143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).