4-amino-N-butylsulfonyl-3-[(2,4-dichlorophenyl)methylamino]benzamide

C18H21Cl2N3O3S — CID 18315556

IUPAC4-amino-N-butylsulfonyl-3-[(2,4-dichlorophenyl)methylamino]benzamide
SMILESCCCCS(=O)(=O)NC(=O)c1ccc(N)c(NCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C18H21Cl2N3O3S/c1-2-3-8-27(25,26)23-18(24)12-5-7-16(21)17(9-12)22-11-13-4-6-14(19)10-15(13)20/h4-7,9-10,22H,2-3,8,11,21H2,1H3,(H,23,24)
InChIKeyKXJATGIDKANRDG-UHFFFAOYSA-N
MW430.36 g/mol
LogP4.05
Rot. Bonds8

About 4-amino-N-butylsulfonyl-3-[(2,4-dichlorophenyl)methylamino]benzamide

4-amino-N-butylsulfonyl-3-[(2,4-dichlorophenyl)methylamino]benzamide (PubChem CID 18315556) has the molecular formula C18H21Cl2N3O3S and a molecular weight of 430.36 g/mol. Its IUPAC name is 4-amino-N-butylsulfonyl-3-[(2,4-dichlorophenyl)methylamino]benzamide.

Molecular Properties

Compound Name4-amino-N-butylsulfonyl-3-[(2,4-dichlorophenyl)methylamino]benzamide
PubChem CID18315556
Molecular FormulaC18H21Cl2N3O3S
Molecular Weight430.36 g/mol
Exact Mass429.07
IUPAC Name4-amino-N-butylsulfonyl-3-[(2,4-dichlorophenyl)methylamino]benzamide
SMILESCCCCS(=O)(=O)NC(=O)c1ccc(N)c(NCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C18H21Cl2N3O3S/c1-2-3-8-27(25,26)23-18(24)12-5-7-16(21)17(9-12)22-11-13-4-6-14(19)10-15(13)20/h4-7,9-10,22H,2-3,8,11,21H2,1H3,(H,23,24)
InChIKeyKXJATGIDKANRDG-UHFFFAOYSA-N
XLogP4.05
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]butane-1-sulfonamide
CID 19680731
N-butylsulfonyl-5-[(2,4-dichlorophenyl)methyl]-2-methyl-1H-benzimidazole-4-carboxamide
CID 66926041
N-(2,4-dichlorophenyl)butane-1-sulfonamide
CID 110757016
N-(2-amino-5-chlorophenyl)-3-butylsulfonylpropanamide
CID 43615882
4-amino-N-butyl-3-chlorobenzamide
CID 59763688
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 21198572
2,4-dichloro-N-[(2,4-dichlorophenyl)methyl]aniline
CID 13339999
N-(2-amino-5-chlorophenyl)ethanesulfonamide
CID 16775889
N-[(2,4-dichlorophenyl)methyl]heptan-1-amine;oxalic acid
CID 163328902
methyl 4-chloro-2-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43230186
N-(butylsulfamoyl)-3-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18467562
4-amino-3-[(4-chlorophenyl)methylamino]-N,N-dimethylbenzamide
CID 63361074

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-butylsulfonyl-3-[(2,4-dichlorophenyl)methylamino]benzamide?
The IUPAC name of 4-amino-N-butylsulfonyl-3-[(2,4-dichlorophenyl)methylamino]benzamide (CID 18315556) is 4-amino-N-butylsulfonyl-3-[(2,4-dichlorophenyl)methylamino]benzamide.
What is the SMILES notation for 4-amino-N-butylsulfonyl-3-[(2,4-dichlorophenyl)methylamino]benzamide?
The canonical SMILES for 4-amino-N-butylsulfonyl-3-[(2,4-dichlorophenyl)methylamino]benzamide is CCCCS(=O)(=O)NC(=O)c1ccc(N)c(NCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 4-amino-N-butylsulfonyl-3-[(2,4-dichlorophenyl)methylamino]benzamide?
The InChIKey is KXJATGIDKANRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3S/c1-2-3-8-27(25,26)23-18(24)12-5-7-16(21)17(9-12)22-11-13-4-6-14(19)10-15(13)20/h4-7,9-10,22H,2-3,8,11,21H2,1H3,(H,23,24).
What are the key properties of 4-amino-N-butylsulfonyl-3-[(2,4-dichlorophenyl)methylamino]benzamide?
4-amino-N-butylsulfonyl-3-[(2,4-dichlorophenyl)methylamino]benzamide has a molecular weight of 430.36 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-butylsulfonyl-3-[(2,4-dichlorophenyl)methylamino]benzamide is sourced from PubChem (CID 18315556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).