2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(3-methyl-6-methylsulfanylhexan-2-yl)benzamide

C28H29Cl3N2O2S — CID 123776887

IUPAC2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(3-methyl-6-methylsulfanylhexan-2-yl)benzamide
SMILESCSCCCC(C)C(C)c1ccc(C(=O)Nc2ccc(Cl)c(NC(=O)c3cccc(Cl)c3)c2)c(Cl)c1
InChIInChI=1S/C28H29Cl3N2O2S/c1-17(6-5-13-36-3)18(2)19-9-11-23(25(31)15-19)28(35)32-22-10-12-24(30)26(16-22)33-27(34)20-7-4-8-21(29)14-20/h4,7-12,14-18H,5-6,13H2,1-3H3,(H,32,35)(H,33,34)
InChIKeyKEITWLXJCAVEPX-UHFFFAOYSA-N
MW563.98 g/mol
LogP9.03
Rot. Bonds10

About 2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(3-methyl-6-methylsulfanylhexan-2-yl)benzamide

2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(3-methyl-6-methylsulfanylhexan-2-yl)benzamide (PubChem CID 123776887) has the molecular formula C28H29Cl3N2O2S and a molecular weight of 563.98 g/mol. Its IUPAC name is 2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(3-methyl-6-methylsulfanylhexan-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(3-methyl-6-methylsulfanylhexan-2-yl)benzamide
PubChem CID123776887
Molecular FormulaC28H29Cl3N2O2S
Molecular Weight563.98 g/mol
Exact Mass562.10
IUPAC Name2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(3-methyl-6-methylsulfanylhexan-2-yl)benzamide
SMILESCSCCCC(C)C(C)c1ccc(C(=O)Nc2ccc(Cl)c(NC(=O)c3cccc(Cl)c3)c2)c(Cl)c1
InChIInChI=1S/C28H29Cl3N2O2S/c1-17(6-5-13-36-3)18(2)19-9-11-23(25(31)15-19)28(35)32-22-10-12-24(30)26(16-22)33-27(34)20-7-4-8-21(29)14-20/h4,7-12,14-18H,5-6,13H2,1-3H3,(H,32,35)(H,33,34)
InChIKeyKEITWLXJCAVEPX-UHFFFAOYSA-N
XLogP9.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.98
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-pyrrolidin-1-ylbenzamide
CID 148620198
N-[5-[(2-aminoacetyl)amino]-2-chlorophenyl]-3-chlorobenzamide
CID 39184820
N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 16730636
2-chloro-4-[(3-chlorobenzoyl)amino]benzoic acid
CID 28667452
N-(2,5-dichlorophenyl)-3-(2-methylpropanoylamino)benzamide
CID 3389767
3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 23097832
3-chloro-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]benzamide
CID 46485899
N-(3-chlorophenyl)-4-propan-2-ylbenzamide
CID 1406456
N-(3-chlorophenyl)-3-(methylsulfanylmethyl)benzamide
CID 8777105
N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide
CID 90130329
3-chloro-N-[2-chloro-5-[[4-(1,1-dioxothiazetidin-2-yl)benzoyl]amino]phenyl]benzamide
CID 90130427
N-(3-benzamido-4-chlorophenyl)naphthalene-1-carboxamide
CID 1104039

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(3-methyl-6-methylsulfanylhexan-2-yl)benzamide?
The IUPAC name of 2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(3-methyl-6-methylsulfanylhexan-2-yl)benzamide (CID 123776887) is 2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(3-methyl-6-methylsulfanylhexan-2-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(3-methyl-6-methylsulfanylhexan-2-yl)benzamide?
The canonical SMILES for 2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(3-methyl-6-methylsulfanylhexan-2-yl)benzamide is CSCCCC(C)C(C)c1ccc(C(=O)Nc2ccc(Cl)c(NC(=O)c3cccc(Cl)c3)c2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(3-methyl-6-methylsulfanylhexan-2-yl)benzamide?
The InChIKey is KEITWLXJCAVEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl3N2O2S/c1-17(6-5-13-36-3)18(2)19-9-11-23(25(31)15-19)28(35)32-22-10-12-24(30)26(16-22)33-27(34)20-7-4-8-21(29)14-20/h4,7-12,14-18H,5-6,13H2,1-3H3,(H,32,35)(H,33,34).
What are the key properties of 2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(3-methyl-6-methylsulfanylhexan-2-yl)benzamide?
2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(3-methyl-6-methylsulfanylhexan-2-yl)benzamide has a molecular weight of 563.98 g/mol, XLogP of 9.03, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(3-methyl-6-methylsulfanylhexan-2-yl)benzamide is sourced from PubChem (CID 123776887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).