4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide

C24H26Cl2N2O6S2 — CID 102566638

IUPAC4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESO=C(c1ccc(Cl)cc1)N(CCN(C(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H26Cl2N2O6S2/c25-19-5-1-17(2-6-19)23(29)27(21-9-13-35(31,32)15-21)11-12-28(22-10-14-36(33,34)16-22)24(30)18-3-7-20(26)8-4-18/h1-8,21-22H,9-16H2
InChIKeyMXHWTPDVUHCCEN-UHFFFAOYSA-N
MW573.52 g/mol
LogP2.95
Rot. Bonds7

About 4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide

4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide (PubChem CID 102566638) has the molecular formula C24H26Cl2N2O6S2 and a molecular weight of 573.52 g/mol. Its IUPAC name is 4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
PubChem CID102566638
Molecular FormulaC24H26Cl2N2O6S2
Molecular Weight573.52 g/mol
Exact Mass572.06
IUPAC Name4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESO=C(c1ccc(Cl)cc1)N(CCN(C(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H26Cl2N2O6S2/c25-19-5-1-17(2-6-19)23(29)27(21-9-13-35(31,32)15-21)11-12-28(22-10-14-36(33,34)16-22)24(30)18-3-7-20(26)8-4-18/h1-8,21-22H,9-16H2
InChIKeyMXHWTPDVUHCCEN-UHFFFAOYSA-N
XLogP2.95
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide
CID 102566110
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluorobenzamide
CID 7544494
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7588591
N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 42278413
N-[(3-bromophenyl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 41003695
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 7472329
N-tert-butyl-4-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566622
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide
CID 103221703
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 99976210
3-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3708910
3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide
CID 107999423

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of 4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide (CID 102566638) is 4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for 4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for 4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide is O=C(c1ccc(Cl)cc1)N(CCN(C(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is MXHWTPDVUHCCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O6S2/c25-19-5-1-17(2-6-19)23(29)27(21-9-13-35(31,32)15-21)11-12-28(22-10-14-36(33,34)16-22)24(30)18-3-7-20(26)8-4-18/h1-8,21-22H,9-16H2.
What are the key properties of 4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 573.52 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 102566638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).