N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)butanamide

C25H32Cl3N3O3S — CID 25123346

IUPACN-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)butanamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)C(C)(CCN1CCCN(S(C)(=O)=O)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H32Cl3N3O3S/c1-25(20-7-10-22(27)23(28)17-20,24(32)29(2)18-19-5-8-21(26)9-6-19)11-14-30-12-4-13-31(16-15-30)35(3,33)34/h5-10,17H,4,11-16,18H2,1-3H3
InChIKeyAPIRCLXFNLQKFE-UHFFFAOYSA-N
MW560.98 g/mol
LogP4.92
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)butanamide

N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)butanamide (PubChem CID 25123346) has the molecular formula C25H32Cl3N3O3S and a molecular weight of 560.98 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)butanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)butanamide
PubChem CID25123346
Molecular FormulaC25H32Cl3N3O3S
Molecular Weight560.98 g/mol
Exact Mass559.12
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)butanamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)C(C)(CCN1CCCN(S(C)(=O)=O)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H32Cl3N3O3S/c1-25(20-7-10-22(27)23(28)17-20,24(32)29(2)18-19-5-8-21(26)9-6-19)11-14-30-12-4-13-31(16-15-30)35(3,33)34/h5-10,17H,4,11-16,18H2,1-3H3
InChIKeyAPIRCLXFNLQKFE-UHFFFAOYSA-N
XLogP4.92
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.98
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
CID 25124323
2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanamide
CID 87088792
2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
CID 76580957
2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid
CID 66646719
1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
CID 4767728
N-[(3,4-dichlorophenyl)methyl]-2-[4-(dimethylsulfamoyl)piperazin-1-yl]-N-methylacetamide
CID 34785448
1-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 63002754
(2S)-2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethylpentanamide;N-heptan-4-ylmethanesulfonamide
CID 143775919
2-[(4-chlorophenyl)methyl-methylamino]-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818859
1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 110799587
N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylacetamide
CID 110080971
1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane
CID 63397365

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)butanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)butanamide (CID 25123346) is N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)butanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)butanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)butanamide is CN(Cc1ccc(Cl)cc1)C(=O)C(C)(CCN1CCCN(S(C)(=O)=O)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)butanamide?
The InChIKey is APIRCLXFNLQKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl3N3O3S/c1-25(20-7-10-22(27)23(28)17-20,24(32)29(2)18-19-5-8-21(26)9-6-19)11-14-30-12-4-13-31(16-15-30)35(3,33)34/h5-10,17H,4,11-16,18H2,1-3H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)butanamide?
N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)butanamide has a molecular weight of 560.98 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)butanamide is sourced from PubChem (CID 25123346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).