N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide

C25H33Cl2N3O5S — CID 132740656

IUPACN-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O5S/c1-7-22(24(32)28-25(2,3)4)29(15-17-11-12-18(26)13-21(17)27)23(31)16-30(36(6,33)34)19-9-8-10-20(14-19)35-5/h8-14,22H,7,15-16H2,1-6H3,(H,28,32)
InChIKeyGOYLLOYYNCJKOP-UHFFFAOYSA-N
MW558.53 g/mol
LogP4.49
Rot. Bonds10

About N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide

N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 132740656) has the molecular formula C25H33Cl2N3O5S and a molecular weight of 558.53 g/mol. Its IUPAC name is N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
PubChem CID132740656
Molecular FormulaC25H33Cl2N3O5S
Molecular Weight558.53 g/mol
Exact Mass557.15
IUPAC NameN-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O5S/c1-7-22(24(32)28-25(2,3)4)29(15-17-11-12-18(26)13-21(17)27)23(31)16-30(36(6,33)34)19-9-8-10-20(14-19)35-5/h8-14,22H,7,15-16H2,1-6H3,(H,28,32)
InChIKeyGOYLLOYYNCJKOP-UHFFFAOYSA-N
XLogP4.49
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132687165
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132747981
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132740602
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132740634
N-tert-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 132747018
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 132743758
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132751856
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193307
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132737173
(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100585892
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100691435
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100585998

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 132740656) is N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
The InChIKey is GOYLLOYYNCJKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N3O5S/c1-7-22(24(32)28-25(2,3)4)29(15-17-11-12-18(26)13-21(17)27)23(31)16-30(36(6,33)34)19-9-8-10-20(14-19)35-5/h8-14,22H,7,15-16H2,1-6H3,(H,28,32).
What are the key properties of N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide?
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 558.53 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132740656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).