2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide

C36H48ClN3O4S — CID 132643929

IUPAC2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C36H48ClN3O4S/c1-3-33(35(42)38-30-10-5-4-6-11-30)39(23-28-9-7-8-12-32(28)37)34(41)24-40(45(2,43)44)31-15-13-29(14-16-31)36-20-25-17-26(21-36)19-27(18-25)22-36/h7-9,12-16,25-27,30,33H,3-6,10-11,17-24H2,1-2H3,(H,38,42)
InChIKeyHPGQQQRNEBGEOX-UHFFFAOYSA-N
MW654.32 g/mol
LogP6.83
Rot. Bonds11

About 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide

2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 132643929) has the molecular formula C36H48ClN3O4S and a molecular weight of 654.32 g/mol. Its IUPAC name is 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID132643929
Molecular FormulaC36H48ClN3O4S
Molecular Weight654.32 g/mol
Exact Mass653.31
IUPAC Name2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C36H48ClN3O4S/c1-3-33(35(42)38-30-10-5-4-6-11-30)39(23-28-9-7-8-12-32(28)37)34(41)24-40(45(2,43)44)31-15-13-29(14-16-31)36-20-25-17-26(21-36)19-27(18-25)22-36/h7-9,12-16,25-27,30,33H,3-6,10-11,17-24H2,1-2H3,(H,38,42)
InChIKeyHPGQQQRNEBGEOX-UHFFFAOYSA-N
XLogP6.83
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.32
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 132639141
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100567789
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132755115
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100579476
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132642241
(2S)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100551416
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132645702
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100504433
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100598024
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132643341
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132691805
(2R)-2-[(2-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100553284

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 132643929) is 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is HPGQQQRNEBGEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48ClN3O4S/c1-3-33(35(42)38-30-10-5-4-6-11-30)39(23-28-9-7-8-12-32(28)37)34(41)24-40(45(2,43)44)31-15-13-29(14-16-31)36-20-25-17-26(21-36)19-27(18-25)22-36/h7-9,12-16,25-27,30,33H,3-6,10-11,17-24H2,1-2H3,(H,38,42).
What are the key properties of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 654.32 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132643929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).