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

C31H38FN3O3S — CID 11757324

IUPAC2-fluoro-N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
SMILESCOc1ccc2c(c1)CCC(NCC1CCC(CNS(=O)(=O)c3ccccc3F)CC1)C2Cc1cccnc1
InChIInChI=1S/C31H38FN3O3S/c1-38-26-13-14-27-25(18-26)12-15-30(28(27)17-24-5-4-16-33-19-24)34-20-22-8-10-23(11-9-22)21-35-39(36,37)31-7-3-2-6-29(31)32/h2-7,13-14,16,18-19,22-23,28,30,34-35H,8-12,15,17,20-21H2,1H3
InChIKeyMLYRHNXZZOQUCZ-UHFFFAOYSA-N
MW551.73 g/mol
LogP5.24
Rot. Bonds10

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

2-fluoro-N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide (PubChem CID 11757324) has the molecular formula C31H38FN3O3S and a molecular weight of 551.73 g/mol. Its IUPAC name is 2-fluoro-N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
PubChem CID11757324
Molecular FormulaC31H38FN3O3S
Molecular Weight551.73 g/mol
Exact Mass551.26
IUPAC Name2-fluoro-N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
SMILESCOc1ccc2c(c1)CCC(NCC1CCC(CNS(=O)(=O)c3ccccc3F)CC1)C2Cc1cccnc1
InChIInChI=1S/C31H38FN3O3S/c1-38-26-13-14-27-25(18-26)12-15-30(28(27)17-24-5-4-16-33-19-24)34-20-22-8-10-23(11-9-22)21-35-39(36,37)31-7-3-2-6-29(31)32/h2-7,13-14,16,18-19,22-23,28,30,34-35H,8-12,15,17,20-21H2,1H3
InChIKeyMLYRHNXZZOQUCZ-UHFFFAOYSA-N
XLogP5.24
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

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
Naphthalene-2-sulfonic acid {4-[(6-methoxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-methyl]-cyclohexylmethyl}-amide
CID 23283651
2-Fluoro-N-{4-[(6-hydroxy-1-pyridin-3-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-methyl]-cyclohexylmethyl}-benzenesulfonamide
CID 23283663
6-methoxy-N-(3-pyridinylmethyl)-2-naphthalenesulfonamide
CID 778032
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-[2-[[7-(azetidin-1-yl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide
CID 46870726
N-[2-[[8-[(3,5-difluorophenyl)methyl]-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide
CID 57467336
N-[2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide
CID 57467340
N-(2-{[8-(3,5-Difluorobenzyl)-7-(formylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}ethyl)-1-methyl-1H-pyrrole-3-sulfonamide
CID 57471430

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[4-[[[6-methoxy-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-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide (CID 11757324) is 2-fluoro-N-[[4-[[[6-methoxy-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-methoxy-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-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide is COc1ccc2c(c1)CCC(NCC1CCC(CNS(=O)(=O)c3ccccc3F)CC1)C2Cc1cccnc1.
What is the InChIKey of 2-fluoro-N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The InChIKey is MLYRHNXZZOQUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O3S/c1-38-26-13-14-27-25(18-26)12-15-30(28(27)17-24-5-4-16-33-19-24)34-20-22-8-10-23(11-9-22)21-35-39(36,37)31-7-3-2-6-29(31)32/h2-7,13-14,16,18-19,22-23,28,30,34-35H,8-12,15,17,20-21H2,1H3.
What are the key properties of 2-fluoro-N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
2-fluoro-N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide has a molecular weight of 551.73 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[4-[[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide is sourced from PubChem (CID 11757324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).