4-fluoro-N-[1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzenesulfonamide

C28H28F3N5O2S — CID 15729921

IUPAC4-fluoro-N-[1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzenesulfonamide
SMILESO=S(=O)(NC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)c2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C28H28F3N5O2S/c29-20-7-9-22(10-8-20)39(37,38)34-27(25-11-12-26(31)24-5-2-1-4-23(24)25)6-3-13-35-14-16-36(17-15-35)28-32-18-21(30)19-33-28/h1-2,4-5,7-12,18-19,27,34H,3,6,13-17H2
InChIKeyWAVNYDQCLSMZEP-UHFFFAOYSA-N
MW555.63 g/mol
LogP4.67
Rot. Bonds9

About 4-fluoro-N-[1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzenesulfonamide

4-fluoro-N-[1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzenesulfonamide (PubChem CID 15729921) has the molecular formula C28H28F3N5O2S and a molecular weight of 555.63 g/mol. Its IUPAC name is 4-fluoro-N-[1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzenesulfonamide
PubChem CID15729921
Molecular FormulaC28H28F3N5O2S
Molecular Weight555.63 g/mol
Exact Mass555.19
IUPAC Name4-fluoro-N-[1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzenesulfonamide
SMILESO=S(=O)(NC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)c2ccccc12)c1ccc(F)cc1
InChIInChI=1S/C28H28F3N5O2S/c29-20-7-9-22(10-8-20)39(37,38)34-27(25-11-12-26(31)24-5-2-1-4-23(24)25)6-3-13-35-14-16-36(17-15-35)28-32-18-21(30)19-33-28/h1-2,4-5,7-12,18-19,27,34H,3,6,13-17H2
InChIKeyWAVNYDQCLSMZEP-UHFFFAOYSA-N
XLogP4.67
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzenesulfonamide (CID 15729921) is 4-fluoro-N-[1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzenesulfonamide is O=S(=O)(NC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)c2ccccc12)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzenesulfonamide?
The InChIKey is WAVNYDQCLSMZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2S/c29-20-7-9-22(10-8-20)39(37,38)34-27(25-11-12-26(31)24-5-2-1-4-23(24)25)6-3-13-35-14-16-36(17-15-35)28-32-18-21(30)19-33-28/h1-2,4-5,7-12,18-19,27,34H,3,6,13-17H2.
What are the key properties of 4-fluoro-N-[1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzenesulfonamide?
4-fluoro-N-[1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzenesulfonamide has a molecular weight of 555.63 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-(4-fluoronaphthalen-1-yl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzenesulfonamide is sourced from PubChem (CID 15729921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).