4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride

C27H34ClN3O10S4 — CID 158197490

IUPAC4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
SMILESCCc1cc(S(=O)(=O)C2CC2)c(S(C)(=O)=O)cc1C(=O)Cl.CCc1cc(S(=O)(=O)C2CC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C14H19N3O5S2.C13H15ClO5S2/c1-3-8-6-12(24(21,22)9-4-5-9)11(23(2,19)20)7-10(8)13(18)17-14(15)16;1-3-8-6-12(21(18,19)9-4-5-9)11(20(2,16)17)7-10(8)13(14)15/h6-7,9H,3-5H2,1-2H3,(H4,15,16,17,18);6-7,9H,3-5H2,1-2H3
InChIKeyGANAIYDOGGZNBK-UHFFFAOYSA-N
MW724.30 g/mol
LogP1.97
Rot. Bonds10

About 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride

4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride (PubChem CID 158197490) has the molecular formula C27H34ClN3O10S4 and a molecular weight of 724.30 g/mol. Its IUPAC name is 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
PubChem CID158197490
Molecular FormulaC27H34ClN3O10S4
Molecular Weight724.30 g/mol
Exact Mass723.08
IUPAC Name4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
SMILESCCc1cc(S(=O)(=O)C2CC2)c(S(C)(=O)=O)cc1C(=O)Cl.CCc1cc(S(=O)(=O)C2CC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C14H19N3O5S2.C13H15ClO5S2/c1-3-8-6-12(24(21,22)9-4-5-9)11(23(2,19)20)7-10(8)13(18)17-14(15)16;1-3-8-6-12(21(18,19)9-4-5-9)11(20(2,16)17)7-10(8)13(14)15/h6-7,9H,3-5H2,1-2H3,(H4,15,16,17,18);6-7,9H,3-5H2,1-2H3
InChIKeyGANAIYDOGGZNBK-UHFFFAOYSA-N
XLogP1.97
TPSA235.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 160696895
4-cyclohexylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 18927193
4-cycloheptylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 18927108
4-cyclobutylsulfinyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclobutylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 158950768
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride
CID 162240036
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzamide;2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzoyl chloride
CID 161421190
N-(diaminomethylidene)-2-ethyl-4-fluoro-5-methylsulfonylbenzamide
CID 22101398
N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide
CID 19688207
4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937397
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide
CID 18927147
4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927230
4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 70192375

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride (CID 158197490) is 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride is CCc1cc(S(=O)(=O)C2CC2)c(S(C)(=O)=O)cc1C(=O)Cl.CCc1cc(S(=O)(=O)C2CC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride?
The InChIKey is GANAIYDOGGZNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5S2.C13H15ClO5S2/c1-3-8-6-12(24(21,22)9-4-5-9)11(23(2,19)20)7-10(8)13(18)17-14(15)16;1-3-8-6-12(21(18,19)9-4-5-9)11(20(2,16)17)7-10(8)13(14)15/h6-7,9H,3-5H2,1-2H3,(H4,15,16,17,18);6-7,9H,3-5H2,1-2H3.
What are the key properties of 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride?
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride has a molecular weight of 724.30 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 158197490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).