N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride

C31H46ClN3O10S4 — CID 162240036

IUPACN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride
SMILESCCc1cc(S(=O)(=O)C(CC)CC)c(S(C)(=O)=O)cc1C(=O)Cl.CCc1cc(S(=O)(=O)C(CC)CC)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H25N3O5S2.C15H21ClO5S2/c1-5-10-8-14(26(23,24)11(6-2)7-3)13(25(4,21)22)9-12(10)15(20)19-16(17)18;1-5-10-8-14(23(20,21)11(6-2)7-3)13(22(4,18)19)9-12(10)15(16)17/h8-9,11H,5-7H2,1-4H3,(H4,17,18,19,20);8-9,11H,5-7H2,1-4H3
InChIKeyZWOPXTQLBROVSU-UHFFFAOYSA-N
MW784.44 g/mol
LogP4.02
Rot. Bonds14

About N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride

N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride (PubChem CID 162240036) has the molecular formula C31H46ClN3O10S4 and a molecular weight of 784.44 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride
PubChem CID162240036
Molecular FormulaC31H46ClN3O10S4
Molecular Weight784.44 g/mol
Exact Mass783.18
IUPAC NameN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride
SMILESCCc1cc(S(=O)(=O)C(CC)CC)c(S(C)(=O)=O)cc1C(=O)Cl.CCc1cc(S(=O)(=O)C(CC)CC)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H25N3O5S2.C15H21ClO5S2/c1-5-10-8-14(26(23,24)11(6-2)7-3)13(25(4,21)22)9-12(10)15(20)19-16(17)18;1-5-10-8-14(23(20,21)11(6-2)7-3)13(22(4,18)19)9-12(10)15(16)17/h8-9,11H,5-7H2,1-4H3,(H4,17,18,19,20);8-9,11H,5-7H2,1-4H3
InChIKeyZWOPXTQLBROVSU-UHFFFAOYSA-N
XLogP4.02
TPSA235.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500784.44
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride?
The IUPAC name of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride (CID 162240036) is N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride.
What is the SMILES notation for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride?
The canonical SMILES for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride is CCc1cc(S(=O)(=O)C(CC)CC)c(S(C)(=O)=O)cc1C(=O)Cl.CCc1cc(S(=O)(=O)C(CC)CC)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride?
The InChIKey is ZWOPXTQLBROVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5S2.C15H21ClO5S2/c1-5-10-8-14(26(23,24)11(6-2)7-3)13(25(4,21)22)9-12(10)15(20)19-16(17)18;1-5-10-8-14(23(20,21)11(6-2)7-3)13(22(4,18)19)9-12(10)15(16)17/h8-9,11H,5-7H2,1-4H3,(H4,17,18,19,20);8-9,11H,5-7H2,1-4H3.
What are the key properties of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride?
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride has a molecular weight of 784.44 g/mol, XLogP of 4.02, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride is sourced from PubChem (CID 162240036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).