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

C25H30ClN3O10S4 — CID 160696895

IUPAC4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-methyl-5-methylsulfonylbenzoyl chloride
SMILESCc1cc(S(=O)(=O)C2CC2)c(S(C)(=O)=O)cc1C(=O)Cl.Cc1cc(S(=O)(=O)C2CC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C13H17N3O5S2.C12H13ClO5S2/c1-7-5-11(23(20,21)8-3-4-8)10(22(2,18)19)6-9(7)12(17)16-13(14)15;1-7-5-11(20(17,18)8-3-4-8)10(19(2,15)16)6-9(7)12(13)14/h5-6,8H,3-4H2,1-2H3,(H4,14,15,16,17);5-6,8H,3-4H2,1-2H3
InChIKeyRQCOOXOPJYCLHX-UHFFFAOYSA-N
MW696.25 g/mol
LogP1.46
Rot. Bonds8

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

4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-methyl-5-methylsulfonylbenzoyl chloride (PubChem CID 160696895) has the molecular formula C25H30ClN3O10S4 and a molecular weight of 696.25 g/mol. Its IUPAC name is 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-methyl-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-methyl-5-methylsulfonylbenzoyl chloride
PubChem CID160696895
Molecular FormulaC25H30ClN3O10S4
Molecular Weight696.25 g/mol
Exact Mass695.05
IUPAC Name4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-methyl-5-methylsulfonylbenzoyl chloride
SMILESCc1cc(S(=O)(=O)C2CC2)c(S(C)(=O)=O)cc1C(=O)Cl.Cc1cc(S(=O)(=O)C2CC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C13H17N3O5S2.C12H13ClO5S2/c1-7-5-11(23(20,21)8-3-4-8)10(22(2,18)19)6-9(7)12(17)16-13(14)15;1-7-5-11(20(17,18)8-3-4-8)10(19(2,15)16)6-9(7)12(13)14/h5-6,8H,3-4H2,1-2H3,(H4,14,15,16,17);5-6,8H,3-4H2,1-2H3
InChIKeyRQCOOXOPJYCLHX-UHFFFAOYSA-N
XLogP1.46
TPSA235.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.25
LogP ≤ 51.46
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 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-methyl-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-methyl-5-methylsulfonylbenzoyl chloride (CID 160696895) is 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-methyl-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-methyl-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-methyl-5-methylsulfonylbenzoyl chloride is Cc1cc(S(=O)(=O)C2CC2)c(S(C)(=O)=O)cc1C(=O)Cl.Cc1cc(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-methyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-methyl-5-methylsulfonylbenzoyl chloride?
The InChIKey is RQCOOXOPJYCLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S2.C12H13ClO5S2/c1-7-5-11(23(20,21)8-3-4-8)10(22(2,18)19)6-9(7)12(17)16-13(14)15;1-7-5-11(20(17,18)8-3-4-8)10(19(2,15)16)6-9(7)12(13)14/h5-6,8H,3-4H2,1-2H3,(H4,14,15,16,17);5-6,8H,3-4H2,1-2H3.
What are the key properties of 4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-methyl-5-methylsulfonylbenzoyl chloride?
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-methyl-5-methylsulfonylbenzoyl chloride has a molecular weight of 696.25 g/mol, XLogP of 1.46, 8 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-methyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-methyl-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 160696895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).