(4-methylphenyl)sulfonyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate

C16H23N3O4S — CID 57140211

IUPAC(4-methylphenyl)sulfonyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC(=O)C2CCC(CN=C(N)N)CC2)cc1
InChIInChI=1S/C16H23N3O4S/c1-11-2-8-14(9-3-11)24(21,22)23-15(20)13-6-4-12(5-7-13)10-19-16(17)18/h2-3,8-9,12-13H,4-7,10H2,1H3,(H4,17,18,19)
InChIKeyGQWRPDYCXDNMOI-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.31
Rot. Bonds5

About (4-methylphenyl)sulfonyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate

(4-methylphenyl)sulfonyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate (PubChem CID 57140211) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
PubChem CID57140211
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name(4-methylphenyl)sulfonyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC(=O)C2CCC(CN=C(N)N)CC2)cc1
InChIInChI=1S/C16H23N3O4S/c1-11-2-8-14(9-3-11)24(21,22)23-15(20)13-6-4-12(5-7-13)10-19-16(17)18/h2-3,8-9,12-13H,4-7,10H2,1H3,(H4,17,18,19)
InChIKeyGQWRPDYCXDNMOI-UHFFFAOYSA-N
XLogP1.31
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-methylphenyl)sulfonyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate (CID 57140211) is (4-methylphenyl)sulfonyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)sulfonyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-methylphenyl)sulfonyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate is Cc1ccc(S(=O)(=O)OC(=O)C2CCC(CN=C(N)N)CC2)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate?
The InChIKey is GQWRPDYCXDNMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-11-2-8-14(9-3-11)24(21,22)23-15(20)13-6-4-12(5-7-13)10-19-16(17)18/h2-3,8-9,12-13H,4-7,10H2,1H3,(H4,17,18,19).
What are the key properties of (4-methylphenyl)sulfonyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate?
(4-methylphenyl)sulfonyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 57140211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).