3-chloro-4-fluoro-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzenesulfonamide

C15H16ClFN4O2S — CID 47065171

IUPAC3-chloro-4-fluoro-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzenesulfonamide
SMILESO=S(=O)(NC1CCCN(c2ncccn2)C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H16ClFN4O2S/c16-13-9-12(4-5-14(13)17)24(22,23)20-11-3-1-8-21(10-11)15-18-6-2-7-19-15/h2,4-7,9,11,20H,1,3,8,10H2
InChIKeyDQUIPPCPVUNBNS-UHFFFAOYSA-N
MW370.84 g/mol
LogP2.22
Rot. Bonds4

About 3-chloro-4-fluoro-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzenesulfonamide

3-chloro-4-fluoro-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzenesulfonamide (PubChem CID 47065171) has the molecular formula C15H16ClFN4O2S and a molecular weight of 370.84 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzenesulfonamide
PubChem CID47065171
Molecular FormulaC15H16ClFN4O2S
Molecular Weight370.84 g/mol
Exact Mass370.07
IUPAC Name3-chloro-4-fluoro-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzenesulfonamide
SMILESO=S(=O)(NC1CCCN(c2ncccn2)C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H16ClFN4O2S/c16-13-9-12(4-5-14(13)17)24(22,23)20-11-3-1-8-21(10-11)15-18-6-2-7-19-15/h2,4-7,9,11,20H,1,3,8,10H2
InChIKeyDQUIPPCPVUNBNS-UHFFFAOYSA-N
XLogP2.22
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzenesulfonamide (CID 47065171) is 3-chloro-4-fluoro-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzenesulfonamide is O=S(=O)(NC1CCCN(c2ncccn2)C1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzenesulfonamide?
The InChIKey is DQUIPPCPVUNBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O2S/c16-13-9-12(4-5-14(13)17)24(22,23)20-11-3-1-8-21(10-11)15-18-6-2-7-19-15/h2,4-7,9,11,20H,1,3,8,10H2.
What are the key properties of 3-chloro-4-fluoro-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzenesulfonamide?
3-chloro-4-fluoro-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzenesulfonamide has a molecular weight of 370.84 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 47065171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).