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

C30H36FN3O3S — CID 23283663

IUPAC2-fluoro-N-[[4-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCC(CNC2CCc3cc(O)ccc3C2Cc2cccnc2)CC1)c1ccccc1F
InChIInChI=1S/C30H36FN3O3S/c31-28-5-1-2-6-30(28)38(36,37)34-20-22-9-7-21(8-10-22)19-33-29-14-11-24-17-25(35)12-13-26(24)27(29)16-23-4-3-15-32-18-23/h1-6,12-13,15,17-18,21-22,27,29,33-35H,7-11,14,16,19-20H2
InChIKeyTUAGFGMAXPBNAW-UHFFFAOYSA-N
MW537.70 g/mol
LogP4.94
Rot. Bonds9

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

2-fluoro-N-[[4-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide (PubChem CID 23283663) has the molecular formula C30H36FN3O3S and a molecular weight of 537.70 g/mol. Its IUPAC name is 2-fluoro-N-[[4-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[[4-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
PubChem CID23283663
Molecular FormulaC30H36FN3O3S
Molecular Weight537.70 g/mol
Exact Mass537.25
IUPAC Name2-fluoro-N-[[4-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCC(CNC2CCc3cc(O)ccc3C2Cc2cccnc2)CC1)c1ccccc1F
InChIInChI=1S/C30H36FN3O3S/c31-28-5-1-2-6-30(28)38(36,37)34-20-22-9-7-21(8-10-22)19-33-29-14-11-24-17-25(35)12-13-26(24)27(29)16-23-4-3-15-32-18-23/h1-6,12-13,15,17-18,21-22,27,29,33-35H,7-11,14,16,19-20H2
InChIKeyTUAGFGMAXPBNAW-UHFFFAOYSA-N
XLogP4.94
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-N-[[4-[[[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

N-[5-Amino-6-(6-hydroxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-hexyl]-2-fluoro-benzenesulfonamide
CID 44344243
2-Fluoro-N-{4-[(6-methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-methyl]-cyclohexylmethyl}-benzenesulfonamide
CID 11757324
Naphthalene-2-sulfonic acid {4-[(6-methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-methyl]-cyclohexylmethyl}-amide
CID 23283651
N-[6-(6-Methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-hexyl]-benzenesulfonamide
CID 44344283
4-[(2-Fluoro-benzenesulfonylamino)-methyl]-cyclohexanecarboxylic acid (6-methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-yl)-amide
CID 44344312
4-(Benzenesulfonylamino-methyl)-cyclohexanecarboxylic acid (6-methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-yl)-amide
CID 44344356
N-{4-[(6-Methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-methyl]-cyclohexylmethyl}-benzenesulfonamide
CID 44344497
N-[5-amino-6-[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]hexyl]-2-fluorobenzenesulfonamide
CID 9830764
N-[5-amino-6-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]hexyl]-2-fluorobenzenesulfonamide
CID 9917576
(2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide
CID 9938237
2-fluoro-N-[[4-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-4-methylbenzenesulfonamide
CID 53800279
N-[[4-[[[6,7-dihydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
CID 54330575

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[4-[[[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-[[4-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide (CID 23283663) is 2-fluoro-N-[[4-[[[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-[[4-[[[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-[[4-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide is O=S(=O)(NCC1CCC(CNC2CCc3cc(O)ccc3C2Cc2cccnc2)CC1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[[4-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The InChIKey is TUAGFGMAXPBNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O3S/c31-28-5-1-2-6-30(28)38(36,37)34-20-22-9-7-21(8-10-22)19-33-29-14-11-24-17-25(35)12-13-26(24)27(29)16-23-4-3-15-32-18-23/h1-6,12-13,15,17-18,21-22,27,29,33-35H,7-11,14,16,19-20H2.
What are the key properties of 2-fluoro-N-[[4-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
2-fluoro-N-[[4-[[[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 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[4-[[[6-hydroxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide is sourced from PubChem (CID 23283663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).