N-[(2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide

C36H40N2O4S — CID 20637775

IUPACN-[(2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc2c(c1)CC[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c3ccc4ccccc4c3)CC1)C2Cc1ccccc1
InChIInChI=1S/C36H40N2O4S/c1-42-31-17-19-33-30(22-31)16-20-35(34(33)21-25-7-3-2-4-8-25)38-36(39)28-13-11-26(12-14-28)24-37-43(40,41)32-18-15-27-9-5-6-10-29(27)23-32/h2-10,15,17-19,22-23,26,28,34-35,37H,11-14,16,20-21,24H2,1H3,(H,38,39)/t26?,28?,34?,35-/m1/s1
InChIKeyUCWNZLUKOYGOST-JKPNAISDSA-N
MW596.79 g/mol
LogP6.39
Rot. Bonds9

About N-[(2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide

N-[(2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide (PubChem CID 20637775) has the molecular formula C36H40N2O4S and a molecular weight of 596.79 g/mol. Its IUPAC name is N-[(2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
PubChem CID20637775
Molecular FormulaC36H40N2O4S
Molecular Weight596.79 g/mol
Exact Mass596.27
IUPAC NameN-[(2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc2c(c1)CC[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c3ccc4ccccc4c3)CC1)C2Cc1ccccc1
InChIInChI=1S/C36H40N2O4S/c1-42-31-17-19-33-30(22-31)16-20-35(34(33)21-25-7-3-2-4-8-25)38-36(39)28-13-11-26(12-14-28)24-37-43(40,41)32-18-15-27-9-5-6-10-29(27)23-32/h2-10,15,17-19,22-23,26,28,34-35,37H,11-14,16,20-21,24H2,1H3,(H,38,39)/t26?,28?,34?,35-/m1/s1
InChIKeyUCWNZLUKOYGOST-JKPNAISDSA-N
XLogP6.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.79
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide (CID 20637775) is N-[(2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide is COc1ccc2c(c1)CC[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c3ccc4ccccc4c3)CC1)C2Cc1ccccc1.
What is the InChIKey of N-[(2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The InChIKey is UCWNZLUKOYGOST-JKPNAISDSA-N. The full InChI is InChI=1S/C36H40N2O4S/c1-42-31-17-19-33-30(22-31)16-20-35(34(33)21-25-7-3-2-4-8-25)38-36(39)28-13-11-26(12-14-28)24-37-43(40,41)32-18-15-27-9-5-6-10-29(27)23-32/h2-10,15,17-19,22-23,26,28,34-35,37H,11-14,16,20-21,24H2,1H3,(H,38,39)/t26?,28?,34?,35-/m1/s1.
What are the key properties of N-[(2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
N-[(2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide has a molecular weight of 596.79 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 20637775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).