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

C35H38N2O4S — CID 20637774

IUPACN-[(2R)-6-methoxy-1-phenyl-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)C2c1ccccc1
InChIInChI=1S/C35H38N2O4S/c1-41-30-17-19-32-29(21-30)16-20-33(34(32)26-8-3-2-4-9-26)37-35(38)27-13-11-24(12-14-27)23-36-42(39,40)31-18-15-25-7-5-6-10-28(25)22-31/h2-10,15,17-19,21-22,24,27,33-34,36H,11-14,16,20,23H2,1H3,(H,37,38)/t24?,27?,33-,34?/m1/s1
InChIKeyPCXJLUNAFSYFBR-UGBQZJHASA-N
MW582.77 g/mol
LogP6.20
Rot. Bonds8

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

N-[(2R)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide (PubChem CID 20637774) has the molecular formula C35H38N2O4S and a molecular weight of 582.77 g/mol. Its IUPAC name is N-[(2R)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
PubChem CID20637774
Molecular FormulaC35H38N2O4S
Molecular Weight582.77 g/mol
Exact Mass582.26
IUPAC NameN-[(2R)-6-methoxy-1-phenyl-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)C2c1ccccc1
InChIInChI=1S/C35H38N2O4S/c1-41-30-17-19-32-29(21-30)16-20-33(34(32)26-8-3-2-4-9-26)37-35(38)27-13-11-24(12-14-27)23-36-42(39,40)31-18-15-25-7-5-6-10-28(25)22-31/h2-10,15,17-19,21-22,24,27,33-34,36H,11-14,16,20,23H2,1H3,(H,37,38)/t24?,27?,33-,34?/m1/s1
InChIKeyPCXJLUNAFSYFBR-UGBQZJHASA-N
XLogP6.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.77
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(2R)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide (CID 20637774) is N-[(2R)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2R)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2R)-6-methoxy-1-phenyl-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)C2c1ccccc1.
What is the InChIKey of N-[(2R)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The InChIKey is PCXJLUNAFSYFBR-UGBQZJHASA-N. The full InChI is InChI=1S/C35H38N2O4S/c1-41-30-17-19-32-29(21-30)16-20-33(34(32)26-8-3-2-4-9-26)37-35(38)27-13-11-24(12-14-27)23-36-42(39,40)31-18-15-25-7-5-6-10-28(25)22-31/h2-10,15,17-19,21-22,24,27,33-34,36H,11-14,16,20,23H2,1H3,(H,37,38)/t24?,27?,33-,34?/m1/s1.
What are the key properties of N-[(2R)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
N-[(2R)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide has a molecular weight of 582.77 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 20637774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).