2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide

C25H32Cl3N3O5S — CID 132694613

IUPAC2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C25H32Cl3N3O5S/c1-5-22(25(33)29-6-2)30(16-17-9-11-19(26)20(27)14-17)24(32)8-7-13-31(37(4,34)35)18-10-12-23(36-3)21(28)15-18/h9-12,14-15,22H,5-8,13,16H2,1-4H3,(H,29,33)
InChIKeyNBPLNTAASWHCPK-UHFFFAOYSA-N
MW592.97 g/mol
LogP5.15
Rot. Bonds13

About 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide

2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132694613) has the molecular formula C25H32Cl3N3O5S and a molecular weight of 592.97 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
PubChem CID132694613
Molecular FormulaC25H32Cl3N3O5S
Molecular Weight592.97 g/mol
Exact Mass591.11
IUPAC Name2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C25H32Cl3N3O5S/c1-5-22(25(33)29-6-2)30(16-17-9-11-19(26)20(27)14-17)24(32)8-7-13-31(37(4,34)35)18-10-12-23(36-3)21(28)15-18/h9-12,14-15,22H,5-8,13,16H2,1-4H3,(H,29,33)
InChIKeyNBPLNTAASWHCPK-UHFFFAOYSA-N
XLogP5.15
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.97
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide with MolForge

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Related Compounds

(2S)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100579899
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132688833
(2R)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621079
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132747596
(2R)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100506772
(2S)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100608996
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 132686282
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132688832
N-butan-2-yl-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132743140
(2R)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100683287
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132683685
2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132695040

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide (CID 132694613) is 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
The InChIKey is NBPLNTAASWHCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl3N3O5S/c1-5-22(25(33)29-6-2)30(16-17-9-11-19(26)20(27)14-17)24(32)8-7-13-31(37(4,34)35)18-10-12-23(36-3)21(28)15-18/h9-12,14-15,22H,5-8,13,16H2,1-4H3,(H,29,33).
What are the key properties of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 592.97 g/mol, XLogP of 5.15, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132694613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).