N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide

C30H41Cl2N3O5S — CID 132640234

IUPACN-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCOc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(CC)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C30H41Cl2N3O5S/c1-4-28(30(37)33-23-10-7-6-8-11-23)34(21-22-13-18-26(31)27(32)20-22)29(36)12-9-19-35(41(3,38)39)24-14-16-25(17-15-24)40-5-2/h13-18,20,23,28H,4-12,19,21H2,1-3H3,(H,33,37)
InChIKeyXYVCLAOFTONMCT-UHFFFAOYSA-N
MW626.65 g/mol
LogP6.19
Rot. Bonds14

About N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide

N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 132640234) has the molecular formula C30H41Cl2N3O5S and a molecular weight of 626.65 g/mol. Its IUPAC name is N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID132640234
Molecular FormulaC30H41Cl2N3O5S
Molecular Weight626.65 g/mol
Exact Mass625.21
IUPAC NameN-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCOc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(CC)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C30H41Cl2N3O5S/c1-4-28(30(37)33-23-10-7-6-8-11-23)34(21-22-13-18-26(31)27(32)20-22)29(36)12-9-19-35(41(3,38)39)24-14-16-25(17-15-24)40-5-2/h13-18,20,23,28H,4-12,19,21H2,1-3H3,(H,33,37)
InChIKeyXYVCLAOFTONMCT-UHFFFAOYSA-N
XLogP6.19
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.65
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 132635390
(2S)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100579899
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]butanamide
CID 100581682
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 125059040
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640189
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100581550
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 100500778
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125062068
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132637842
(2S)-N-cyclohexyl-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600368
(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125054619
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132637900

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 132640234) is N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide is CCOc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(CC)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is XYVCLAOFTONMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41Cl2N3O5S/c1-4-28(30(37)33-23-10-7-6-8-11-23)34(21-22-13-18-26(31)27(32)20-22)29(36)12-9-19-35(41(3,38)39)24-14-16-25(17-15-24)40-5-2/h13-18,20,23,28H,4-12,19,21H2,1-3H3,(H,33,37).
What are the key properties of N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 626.65 g/mol, XLogP of 6.19, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 132640234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).