N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C31H37Cl2N3O5S — CID 132755909

IUPACN-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H37Cl2N3O5S/c1-6-7-16-34-31(38)23(4)35(19-24-11-14-26(32)27(33)18-24)30(37)20-36(28-17-22(3)10-15-29(28)41-5)42(39,40)25-12-8-21(2)9-13-25/h8-15,17-18,23H,6-7,16,19-20H2,1-5H3,(H,34,38)
InChIKeyVTRUVPXLGGHSGP-UHFFFAOYSA-N
MW634.63 g/mol
LogP6.15
Rot. Bonds13

About N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 132755909) has the molecular formula C31H37Cl2N3O5S and a molecular weight of 634.63 g/mol. Its IUPAC name is N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID132755909
Molecular FormulaC31H37Cl2N3O5S
Molecular Weight634.63 g/mol
Exact Mass633.18
IUPAC NameN-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H37Cl2N3O5S/c1-6-7-16-34-31(38)23(4)35(19-24-11-14-26(32)27(33)18-24)30(37)20-36(28-17-22(3)10-15-29(28)41-5)42(39,40)25-12-8-21(2)9-13-25/h8-15,17-18,23H,6-7,16,19-20H2,1-5H3,(H,34,38)
InChIKeyVTRUVPXLGGHSGP-UHFFFAOYSA-N
XLogP6.15
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.63
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504324
2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132697850
(2R)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125072666
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide
CID 132755910
2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132697779
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132643053
(2R)-N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 100552941
(2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100505258
2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132698000
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100728456
2-[(2-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132693633
2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132692683

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 132755909) is N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is VTRUVPXLGGHSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N3O5S/c1-6-7-16-34-31(38)23(4)35(19-24-11-14-26(32)27(33)18-24)30(37)20-36(28-17-22(3)10-15-29(28)41-5)42(39,40)25-12-8-21(2)9-13-25/h8-15,17-18,23H,6-7,16,19-20H2,1-5H3,(H,34,38).
What are the key properties of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 634.63 g/mol, XLogP of 6.15, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132755909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).