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

C30H36FN3O3S — CID 139980365

IUPAC2-fluoro-N-[[1-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1(CNC2CCc3cc(O)ccc3C2Cc2cccnc2)CCCCC1)c1ccccc1F
InChIInChI=1S/C30H36FN3O3S/c31-27-8-2-3-9-29(27)38(36,37)34-21-30(14-4-1-5-15-30)20-33-28-13-10-23-18-24(35)11-12-25(23)26(28)17-22-7-6-16-32-19-22/h2-3,6-9,11-12,16,18-19,26,28,33-35H,1,4-5,10,13-15,17,20-21H2
InChIKeyURTJXQHGCNNAOS-UHFFFAOYSA-N
MW537.70 g/mol
LogP5.09
Rot. Bonds9

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

2-fluoro-N-[[1-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide (PubChem CID 139980365) has the molecular formula C30H36FN3O3S and a molecular weight of 537.70 g/mol. Its IUPAC name is 2-fluoro-N-[[1-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[[1-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
PubChem CID139980365
Molecular FormulaC30H36FN3O3S
Molecular Weight537.70 g/mol
Exact Mass537.25
IUPAC Name2-fluoro-N-[[1-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1(CNC2CCc3cc(O)ccc3C2Cc2cccnc2)CCCCC1)c1ccccc1F
InChIInChI=1S/C30H36FN3O3S/c31-27-8-2-3-9-29(27)38(36,37)34-21-30(14-4-1-5-15-30)20-33-28-13-10-23-18-24(35)11-12-25(23)26(28)17-22-7-6-16-32-19-22/h2-3,6-9,11-12,16,18-19,26,28,33-35H,1,4-5,10,13-15,17,20-21H2
InChIKeyURTJXQHGCNNAOS-UHFFFAOYSA-N
XLogP5.09
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-amino-6-(benzenesulfonamido)-N-[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;2-amino-6-(benzenesulfonamido)-N-[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;bis(2-amino-6-(benzenesulfonamido)-N-[1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide);2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[6-fluoro-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;N-[5-amino-6-[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]hexyl]benzenesulfonamide
CID 157366781
N-[[4-[[[6,7-difluoro-1-(1H-imidazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
CID 54265107
2-amino-6-(benzenesulfonamido)-N-[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;buta-1,3-diene;prop-1-ene
CID 142042685
4-chloro-2-fluoro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 26947494
N-[(1R,2S)-6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide;dihydrochloride
CID 18735040
1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;dihydrochloride
CID 22037055
6-(benzenesulfonamido)-N-[1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide;buta-1,3-diene
CID 142042705
2-fluoro-4-hydroxy-N-(2-pyridin-3-ylethyl)benzamide
CID 104928329
5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 103965960
2-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]pyridine-3-sulfonamide
CID 115755597
2-hydroxy-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 81241998
2-amino-3-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
CID 65123084

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[1-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[[1-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide (CID 139980365) is 2-fluoro-N-[[1-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[[1-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[[1-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide is O=S(=O)(NCC1(CNC2CCc3cc(O)ccc3C2Cc2cccnc2)CCCCC1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[[1-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The InChIKey is URTJXQHGCNNAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O3S/c31-27-8-2-3-9-29(27)38(36,37)34-21-30(14-4-1-5-15-30)20-33-28-13-10-23-18-24(35)11-12-25(23)26(28)17-22-7-6-16-32-19-22/h2-3,6-9,11-12,16,18-19,26,28,33-35H,1,4-5,10,13-15,17,20-21H2.
What are the key properties of 2-fluoro-N-[[1-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
2-fluoro-N-[[1-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide has a molecular weight of 537.70 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[1-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide is sourced from PubChem (CID 139980365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).