[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate

C24H25ClN4O5S2 — CID 4002334

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)C(C#N)=C1N(C)c2ccccc2N1C
InChIInChI=1S/C24H25ClN4O5S2/c1-28-20-6-4-5-7-21(20)29(2)23(28)18(14-26)22(30)15-34-24(31)19(12-13-35-3)27-36(32,33)17-10-8-16(25)9-11-17/h4-11,19,27H,12-13,15H2,1-3H3
InChIKeyFRQCXZJIUDMLMJ-UHFFFAOYSA-N
MW549.07 g/mol
LogP3.17
Rot. Bonds10

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 4002334) has the molecular formula C24H25ClN4O5S2 and a molecular weight of 549.07 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID4002334
Molecular FormulaC24H25ClN4O5S2
Molecular Weight549.07 g/mol
Exact Mass548.10
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)C(C#N)=C1N(C)c2ccccc2N1C
InChIInChI=1S/C24H25ClN4O5S2/c1-28-20-6-4-5-7-21(20)29(2)23(28)18(14-26)22(30)15-34-24(31)19(12-13-35-3)27-36(32,33)17-10-8-16(25)9-11-17/h4-11,19,27H,12-13,15H2,1-3H3
InChIKeyFRQCXZJIUDMLMJ-UHFFFAOYSA-N
XLogP3.17
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.07
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2097174
[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 41101684
propan-2-yl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3250513
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4685879
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 18474632
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2404524
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4829943
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 5055809
1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2366566
[2-(methylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982750
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55324115
[2-(dimethylamino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982744

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 4002334) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)C(C#N)=C1N(C)c2ccccc2N1C.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is FRQCXZJIUDMLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O5S2/c1-28-20-6-4-5-7-21(20)29(2)23(28)18(14-26)22(30)15-34-24(31)19(12-13-35-3)27-36(32,33)17-10-8-16(25)9-11-17/h4-11,19,27H,12-13,15H2,1-3H3.
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 549.07 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 4002334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).