N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide

C24H30Cl3N3O4S — CID 132741327

IUPACN-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H30Cl3N3O4S/c1-4-6-13-28-24(32)22(5-2)30(15-17-7-12-20(26)21(27)14-17)23(31)16-29(3)35(33,34)19-10-8-18(25)9-11-19/h7-12,14,22H,4-6,13,15-16H2,1-3H3,(H,28,32)
InChIKeyXRBKTERJBGGRQJ-UHFFFAOYSA-N
MW562.95 g/mol
LogP4.99
Rot. Bonds12

About N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide

N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide (PubChem CID 132741327) has the molecular formula C24H30Cl3N3O4S and a molecular weight of 562.95 g/mol. Its IUPAC name is N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
PubChem CID132741327
Molecular FormulaC24H30Cl3N3O4S
Molecular Weight562.95 g/mol
Exact Mass561.10
IUPAC NameN-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H30Cl3N3O4S/c1-4-6-13-28-24(32)22(5-2)30(15-17-7-12-20(26)21(27)14-17)23(31)16-29(3)35(33,34)19-10-8-18(25)9-11-19/h7-12,14,22H,4-6,13,15-16H2,1-3H3,(H,28,32)
InChIKeyXRBKTERJBGGRQJ-UHFFFAOYSA-N
XLogP4.99
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.95
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide
CID 100594836
2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-butylbutanamide
CID 132945615
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132753694
2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-methylbutanamide
CID 132677787
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132755608
(2S)-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100703874
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylpropanamide
CID 100508397
N-butan-2-yl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133259920
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]butanamide
CID 100580732
N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132754742
(2R)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100670594
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132698422

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide?
The IUPAC name of N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide (CID 132741327) is N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide?
The InChIKey is XRBKTERJBGGRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl3N3O4S/c1-4-6-13-28-24(32)22(5-2)30(15-17-7-12-20(26)21(27)14-17)23(31)16-29(3)35(33,34)19-10-8-18(25)9-11-19/h7-12,14,22H,4-6,13,15-16H2,1-3H3,(H,28,32).
What are the key properties of N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide?
N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide has a molecular weight of 562.95 g/mol, XLogP of 4.99, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132741327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).