N-[(1R)-6-[[N-(cyclohexylmethyl)anilino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide

C37H46N4O4S — CID 69293764

IUPACN-[(1R)-6-[[N-(cyclohexylmethyl)anilino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN(CC4CCCCC4)c4ccccc4)ccc32)cc1
InChIInChI=1S/C37H46N4O4S/c1-27-15-18-32(19-16-27)46(44,45)41-22-21-38-37(43)35(41)24-36(42)39-34-14-8-11-30-23-29(17-20-33(30)34)26-40(31-12-6-3-7-13-31)25-28-9-4-2-5-10-28/h3,6-7,12-13,15-20,23,28,34-35H,2,4-5,8-11,14,21-22,24-26H2,1H3,(H,38,43)(H,39,42)/t34-,35-/m1/s1
InChIKeyLKLUHBDMHQYCEN-VSJLXWSYSA-N
MW642.87 g/mol
LogP5.65
Rot. Bonds10

About N-[(1R)-6-[[N-(cyclohexylmethyl)anilino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide

N-[(1R)-6-[[N-(cyclohexylmethyl)anilino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide (PubChem CID 69293764) has the molecular formula C37H46N4O4S and a molecular weight of 642.87 g/mol. Its IUPAC name is N-[(1R)-6-[[N-(cyclohexylmethyl)anilino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-6-[[N-(cyclohexylmethyl)anilino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
PubChem CID69293764
Molecular FormulaC37H46N4O4S
Molecular Weight642.87 g/mol
Exact Mass642.32
IUPAC NameN-[(1R)-6-[[N-(cyclohexylmethyl)anilino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN(CC4CCCCC4)c4ccccc4)ccc32)cc1
InChIInChI=1S/C37H46N4O4S/c1-27-15-18-32(19-16-27)46(44,45)41-22-21-38-37(43)35(41)24-36(42)39-34-14-8-11-30-23-29(17-20-33(30)34)26-40(31-12-6-3-7-13-31)25-28-9-4-2-5-10-28/h3,6-7,12-13,15-20,23,28,34-35H,2,4-5,8-11,14,21-22,24-26H2,1H3,(H,38,43)(H,39,42)/t34-,35-/m1/s1
InChIKeyLKLUHBDMHQYCEN-VSJLXWSYSA-N
XLogP5.65
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.87
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-6-[[N-(cyclohexylmethyl)anilino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide with MolForge

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Related Compounds

N-[(1R)-6-[(benzylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
CID 69256842
N-[(1R)-6-[3-(cyclopentylmethylamino)propyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
CID 11238584
N-[(1R)-6-[(cyclobutylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
CID 71033758
N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
CID 59747906
N-[(1R)-6-[(4-fluoropiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
CID 11272916
[5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 87680149
[(5S)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 87680148
(E)-3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid
CID 69257138
N-[(1R)-6-[(2-methoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
CID 69256682
2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-piperidin-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 69256353
3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide
CID 69256710
methyl 3-[(5R)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate
CID 69257991

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-6-[[N-(cyclohexylmethyl)anilino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?
The IUPAC name of N-[(1R)-6-[[N-(cyclohexylmethyl)anilino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide (CID 69293764) is N-[(1R)-6-[[N-(cyclohexylmethyl)anilino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide.
What is the SMILES notation for N-[(1R)-6-[[N-(cyclohexylmethyl)anilino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?
The canonical SMILES for N-[(1R)-6-[[N-(cyclohexylmethyl)anilino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CN(CC4CCCCC4)c4ccccc4)ccc32)cc1.
What is the InChIKey of N-[(1R)-6-[[N-(cyclohexylmethyl)anilino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?
The InChIKey is LKLUHBDMHQYCEN-VSJLXWSYSA-N. The full InChI is InChI=1S/C37H46N4O4S/c1-27-15-18-32(19-16-27)46(44,45)41-22-21-38-37(43)35(41)24-36(42)39-34-14-8-11-30-23-29(17-20-33(30)34)26-40(31-12-6-3-7-13-31)25-28-9-4-2-5-10-28/h3,6-7,12-13,15-20,23,28,34-35H,2,4-5,8-11,14,21-22,24-26H2,1H3,(H,38,43)(H,39,42)/t34-,35-/m1/s1.
What are the key properties of N-[(1R)-6-[[N-(cyclohexylmethyl)anilino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?
N-[(1R)-6-[[N-(cyclohexylmethyl)anilino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide has a molecular weight of 642.87 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-6-[[N-(cyclohexylmethyl)anilino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 69293764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).