N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzamide;2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzoyl chloride

C27H38ClN3O8S4 — CID 161421190

IUPACN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzamide;2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzoyl chloride
SMILESCCc1cc(S(=O)C(C)C)c(S(C)(=O)=O)cc1C(=O)Cl.CCc1cc(S(=O)C(C)C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C14H21N3O4S2.C13H17ClO4S2/c1-5-9-6-11(22(19)8(2)3)12(23(4,20)21)7-10(9)13(18)17-14(15)16;1-5-9-6-11(19(16)8(2)3)12(20(4,17)18)7-10(9)13(14)15/h6-8H,5H2,1-4H3,(H4,15,16,17,18);6-8H,5H2,1-4H3
InChIKeyVWTIGZFXNAXWKR-UHFFFAOYSA-N
MW696.33 g/mol
LogP3.13
Rot. Bonds10

About N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzamide;2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzoyl chloride

N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzamide;2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzoyl chloride (PubChem CID 161421190) has the molecular formula C27H38ClN3O8S4 and a molecular weight of 696.33 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzamide;2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzoyl chloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzamide;2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzoyl chloride
PubChem CID161421190
Molecular FormulaC27H38ClN3O8S4
Molecular Weight696.33 g/mol
Exact Mass695.12
IUPAC NameN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzamide;2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzoyl chloride
SMILESCCc1cc(S(=O)C(C)C)c(S(C)(=O)=O)cc1C(=O)Cl.CCc1cc(S(=O)C(C)C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C14H21N3O4S2.C13H17ClO4S2/c1-5-9-6-11(22(19)8(2)3)12(23(4,20)21)7-10(9)13(18)17-14(15)16;1-5-9-6-11(19(16)8(2)3)12(20(4,17)18)7-10(9)13(14)15/h6-8H,5H2,1-4H3,(H4,15,16,17,18);6-8H,5H2,1-4H3
InChIKeyVWTIGZFXNAXWKR-UHFFFAOYSA-N
XLogP3.13
TPSA200.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.33
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzamide;2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzoyl chloride?
The IUPAC name of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzamide;2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzoyl chloride (CID 161421190) is N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzamide;2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzoyl chloride.
What is the SMILES notation for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzamide;2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzoyl chloride?
The canonical SMILES for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzamide;2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzoyl chloride is CCc1cc(S(=O)C(C)C)c(S(C)(=O)=O)cc1C(=O)Cl.CCc1cc(S(=O)C(C)C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzamide;2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzoyl chloride?
The InChIKey is VWTIGZFXNAXWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S2.C13H17ClO4S2/c1-5-9-6-11(22(19)8(2)3)12(23(4,20)21)7-10(9)13(18)17-14(15)16;1-5-9-6-11(19(16)8(2)3)12(20(4,17)18)7-10(9)13(14)15/h6-8H,5H2,1-4H3,(H4,15,16,17,18);6-8H,5H2,1-4H3.
What are the key properties of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzamide;2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzoyl chloride?
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzamide;2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzoyl chloride has a molecular weight of 696.33 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzamide;2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzoyl chloride is sourced from PubChem (CID 161421190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).