2-fluoro-N-[[4-[[[6-fluoro-1-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide

C29H34F2N2O2S2 — CID 54125893

IUPAC2-fluoro-N-[[4-[[[6-fluoro-1-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCC(CNC2CCc3cc(F)ccc3C2Cc2ccsc2)CC1)c1ccccc1F
InChIInChI=1S/C29H34F2N2O2S2/c30-24-10-11-25-23(16-24)9-12-28(26(25)15-22-13-14-36-19-22)32-17-20-5-7-21(8-6-20)18-33-37(34,35)29-4-2-1-3-27(29)31/h1-4,10-11,13-14,16,19-21,26,28,32-33H,5-9,12,15,17-18H2
InChIKeyNQXUJERELSBEEG-UHFFFAOYSA-N
MW544.73 g/mol
LogP6.04
Rot. Bonds9

About 2-fluoro-N-[[4-[[[6-fluoro-1-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide

2-fluoro-N-[[4-[[[6-fluoro-1-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide (PubChem CID 54125893) has the molecular formula C29H34F2N2O2S2 and a molecular weight of 544.73 g/mol. Its IUPAC name is 2-fluoro-N-[[4-[[[6-fluoro-1-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[[4-[[[6-fluoro-1-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
PubChem CID54125893
Molecular FormulaC29H34F2N2O2S2
Molecular Weight544.73 g/mol
Exact Mass544.20
IUPAC Name2-fluoro-N-[[4-[[[6-fluoro-1-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCC(CNC2CCc3cc(F)ccc3C2Cc2ccsc2)CC1)c1ccccc1F
InChIInChI=1S/C29H34F2N2O2S2/c30-24-10-11-25-23(16-24)9-12-28(26(25)15-22-13-14-36-19-22)32-17-20-5-7-21(8-6-20)18-33-37(34,35)29-4-2-1-3-27(29)31/h1-4,10-11,13-14,16,19-21,26,28,32-33H,5-9,12,15,17-18H2
InChIKeyNQXUJERELSBEEG-UHFFFAOYSA-N
XLogP6.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.73
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-N-[[4-[[[6-fluoro-1-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[4-[[[6-fluoro-1-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[[4-[[[6-fluoro-1-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide (CID 54125893) is 2-fluoro-N-[[4-[[[6-fluoro-1-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[[4-[[[6-fluoro-1-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[[4-[[[6-fluoro-1-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide is O=S(=O)(NCC1CCC(CNC2CCc3cc(F)ccc3C2Cc2ccsc2)CC1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[[4-[[[6-fluoro-1-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The InChIKey is NQXUJERELSBEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N2O2S2/c30-24-10-11-25-23(16-24)9-12-28(26(25)15-22-13-14-36-19-22)32-17-20-5-7-21(8-6-20)18-33-37(34,35)29-4-2-1-3-27(29)31/h1-4,10-11,13-14,16,19-21,26,28,32-33H,5-9,12,15,17-18H2.
What are the key properties of 2-fluoro-N-[[4-[[[6-fluoro-1-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
2-fluoro-N-[[4-[[[6-fluoro-1-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide has a molecular weight of 544.73 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[4-[[[6-fluoro-1-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide is sourced from PubChem (CID 54125893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).