4-[[(2-fluorophenyl)sulfonylamino]methyl]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide

C31H36FN3O4S — CID 10698209

IUPAC4-[[(2-fluorophenyl)sulfonylamino]methyl]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide
SMILESCOc1ccc2c(c1)CC[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c3ccccc3F)CC1)[C@H]2Cc1cccnc1
InChIInChI=1S/C31H36FN3O4S/c1-39-25-13-14-26-24(18-25)12-15-29(27(26)17-22-5-4-16-33-19-22)35-31(36)23-10-8-21(9-11-23)20-34-40(37,38)30-7-3-2-6-28(30)32/h2-7,13-14,16,18-19,21,23,27,29,34H,8-12,15,17,20H2,1H3,(H,35,36)/t21?,23?,27-,29+/m0/s1
InChIKeyNQWFHTOYNNSADF-GPXXFXIISA-N
MW565.71 g/mol
LogP4.77
Rot. Bonds9

About 4-[[(2-fluorophenyl)sulfonylamino]methyl]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide

4-[[(2-fluorophenyl)sulfonylamino]methyl]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide (PubChem CID 10698209) has the molecular formula C31H36FN3O4S and a molecular weight of 565.71 g/mol. Its IUPAC name is 4-[[(2-fluorophenyl)sulfonylamino]methyl]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(2-fluorophenyl)sulfonylamino]methyl]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide
PubChem CID10698209
Molecular FormulaC31H36FN3O4S
Molecular Weight565.71 g/mol
Exact Mass565.24
IUPAC Name4-[[(2-fluorophenyl)sulfonylamino]methyl]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide
SMILESCOc1ccc2c(c1)CC[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c3ccccc3F)CC1)[C@H]2Cc1cccnc1
InChIInChI=1S/C31H36FN3O4S/c1-39-25-13-14-26-24(18-25)12-15-29(27(26)17-22-5-4-16-33-19-22)35-31(36)23-10-8-21(9-11-23)20-34-40(37,38)30-7-3-2-6-28(30)32/h2-7,13-14,16,18-19,21,23,27,29,34H,8-12,15,17,20H2,1H3,(H,35,36)/t21?,23?,27-,29+/m0/s1
InChIKeyNQWFHTOYNNSADF-GPXXFXIISA-N
XLogP4.77
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.71
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-fluorophenyl)sulfonylamino]methyl]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[(2-fluorophenyl)sulfonylamino]methyl]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide (CID 10698209) is 4-[[(2-fluorophenyl)sulfonylamino]methyl]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(2-fluorophenyl)sulfonylamino]methyl]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(2-fluorophenyl)sulfonylamino]methyl]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide is COc1ccc2c(c1)CC[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c3ccccc3F)CC1)[C@H]2Cc1cccnc1.
What is the InChIKey of 4-[[(2-fluorophenyl)sulfonylamino]methyl]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide?
The InChIKey is NQWFHTOYNNSADF-GPXXFXIISA-N. The full InChI is InChI=1S/C31H36FN3O4S/c1-39-25-13-14-26-24(18-25)12-15-29(27(26)17-22-5-4-16-33-19-22)35-31(36)23-10-8-21(9-11-23)20-34-40(37,38)30-7-3-2-6-28(30)32/h2-7,13-14,16,18-19,21,23,27,29,34H,8-12,15,17,20H2,1H3,(H,35,36)/t21?,23?,27-,29+/m0/s1.
What are the key properties of 4-[[(2-fluorophenyl)sulfonylamino]methyl]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide?
4-[[(2-fluorophenyl)sulfonylamino]methyl]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide has a molecular weight of 565.71 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-fluorophenyl)sulfonylamino]methyl]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 10698209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).