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

C29H38ClN3O8S4 — CID 158950768

IUPAC4-cyclobutylsulfinyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclobutylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride
SMILESCCc1cc(S(=O)C2CCC2)c(S(C)(=O)=O)cc1C(=O)Cl.CCc1cc(S(=O)C2CCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H21N3O4S2.C14H17ClO4S2/c1-3-9-7-12(23(20)10-5-4-6-10)13(24(2,21)22)8-11(9)14(19)18-15(16)17;1-3-9-7-12(20(17)10-5-4-6-10)13(21(2,18)19)8-11(9)14(15)16/h7-8,10H,3-6H2,1-2H3,(H4,16,17,18,19);7-8,10H,3-6H2,1-2H3
InChIKeyJLJYEDLJBSZWDZ-UHFFFAOYSA-N
MW720.36 g/mol
LogP3.42
Rot. Bonds10

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

4-cyclobutylsulfinyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclobutylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride (PubChem CID 158950768) has the molecular formula C29H38ClN3O8S4 and a molecular weight of 720.36 g/mol. Its IUPAC name is 4-cyclobutylsulfinyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclobutylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-cyclobutylsulfinyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclobutylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride
PubChem CID158950768
Molecular FormulaC29H38ClN3O8S4
Molecular Weight720.36 g/mol
Exact Mass719.12
IUPAC Name4-cyclobutylsulfinyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclobutylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride
SMILESCCc1cc(S(=O)C2CCC2)c(S(C)(=O)=O)cc1C(=O)Cl.CCc1cc(S(=O)C2CCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H21N3O4S2.C14H17ClO4S2/c1-3-9-7-12(23(20)10-5-4-6-10)13(24(2,21)22)8-11(9)14(19)18-15(16)17;1-3-9-7-12(20(17)10-5-4-6-10)13(21(2,18)19)8-11(9)14(15)16/h7-8,10H,3-6H2,1-2H3,(H4,16,17,18,19);7-8,10H,3-6H2,1-2H3
InChIKeyJLJYEDLJBSZWDZ-UHFFFAOYSA-N
XLogP3.42
TPSA200.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.36
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzamide;2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzoyl chloride
CID 161421190
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 158197490
4-cyclopentylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18927207
4-cyclohexylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 22445916
N-(diaminomethylidene)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide
CID 18927375
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride
CID 162240036
4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937397
N-(diaminomethylidene)-2-ethyl-4-fluoro-5-methylsulfonylbenzamide
CID 22101398
4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 70192375
4-tert-butylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 18927085
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide
CID 18927147
N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride
CID 157077664

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutylsulfinyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclobutylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 4-cyclobutylsulfinyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclobutylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride (CID 158950768) is 4-cyclobutylsulfinyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclobutylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 4-cyclobutylsulfinyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclobutylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 4-cyclobutylsulfinyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclobutylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride is CCc1cc(S(=O)C2CCC2)c(S(C)(=O)=O)cc1C(=O)Cl.CCc1cc(S(=O)C2CCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-cyclobutylsulfinyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclobutylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride?
The InChIKey is JLJYEDLJBSZWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S2.C14H17ClO4S2/c1-3-9-7-12(23(20)10-5-4-6-10)13(24(2,21)22)8-11(9)14(19)18-15(16)17;1-3-9-7-12(20(17)10-5-4-6-10)13(21(2,18)19)8-11(9)14(15)16/h7-8,10H,3-6H2,1-2H3,(H4,16,17,18,19);7-8,10H,3-6H2,1-2H3.
What are the key properties of 4-cyclobutylsulfinyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclobutylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride?
4-cyclobutylsulfinyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclobutylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride has a molecular weight of 720.36 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutylsulfinyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclobutylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 158950768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).