2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide

C26H35Cl2N3O4S — CID 132689210

IUPAC2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C26H35Cl2N3O4S/c1-5-16-29-26(33)23(6-2)30(18-20-21(27)12-9-13-22(20)28)25(32)15-10-17-31(36(4,34)35)24-14-8-7-11-19(24)3/h7-9,11-14,23H,5-6,10,15-18H2,1-4H3,(H,29,33)
InChIKeyKWVZMFGEGHLOOB-UHFFFAOYSA-N
MW556.56 g/mol
LogP5.18
Rot. Bonds13

About 2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide

2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide (PubChem CID 132689210) has the molecular formula C26H35Cl2N3O4S and a molecular weight of 556.56 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
PubChem CID132689210
Molecular FormulaC26H35Cl2N3O4S
Molecular Weight556.56 g/mol
Exact Mass555.17
IUPAC Name2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C26H35Cl2N3O4S/c1-5-16-29-26(33)23(6-2)30(18-20-21(27)12-9-13-22(20)28)25(32)15-10-17-31(36(4,34)35)24-14-8-7-11-19(24)3/h7-9,11-14,23H,5-6,10,15-18H2,1-4H3,(H,29,33)
InChIKeyKWVZMFGEGHLOOB-UHFFFAOYSA-N
XLogP5.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132743739
(2R)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100570148
2-[(2,6-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132689213
(2S)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100603252
N-[(2-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132632715
2-[benzyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-butylbutanamide
CID 132725700
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 133204465
N-butan-2-yl-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132751517
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125094173
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132634979
(2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100556220
(2R)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100595781

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide (CID 132689210) is 2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide?
The InChIKey is KWVZMFGEGHLOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N3O4S/c1-5-16-29-26(33)23(6-2)30(18-20-21(27)12-9-13-22(20)28)25(32)15-10-17-31(36(4,34)35)24-14-8-7-11-19(24)3/h7-9,11-14,23H,5-6,10,15-18H2,1-4H3,(H,29,33).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide?
2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide has a molecular weight of 556.56 g/mol, XLogP of 5.18, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132689210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).