[1,3-diamino-2-(4-chlorophenyl)propan-2-yl] 4-methylbenzenesulfonate

C16H19ClN2O3S — CID 57152218

IUPAC[1,3-diamino-2-(4-chlorophenyl)propan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CN)(CN)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H19ClN2O3S/c1-12-2-8-15(9-3-12)23(20,21)22-16(10-18,11-19)13-4-6-14(17)7-5-13/h2-9H,10-11,18-19H2,1H3
InChIKeyBDKFLMDWJWFMJL-UHFFFAOYSA-N
MW354.86 g/mol
LogP2.17
Rot. Bonds6

About [1,3-diamino-2-(4-chlorophenyl)propan-2-yl] 4-methylbenzenesulfonate

[1,3-diamino-2-(4-chlorophenyl)propan-2-yl] 4-methylbenzenesulfonate (PubChem CID 57152218) has the molecular formula C16H19ClN2O3S and a molecular weight of 354.86 g/mol. Its IUPAC name is [1,3-diamino-2-(4-chlorophenyl)propan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1,3-diamino-2-(4-chlorophenyl)propan-2-yl] 4-methylbenzenesulfonate
PubChem CID57152218
Molecular FormulaC16H19ClN2O3S
Molecular Weight354.86 g/mol
Exact Mass354.08
IUPAC Name[1,3-diamino-2-(4-chlorophenyl)propan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CN)(CN)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H19ClN2O3S/c1-12-2-8-15(9-3-12)23(20,21)22-16(10-18,11-19)13-4-6-14(17)7-5-13/h2-9H,10-11,18-19H2,1H3
InChIKeyBDKFLMDWJWFMJL-UHFFFAOYSA-N
XLogP2.17
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,3-diamino-2-(4-chlorophenyl)propan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1,3-diamino-2-(4-chlorophenyl)propan-2-yl] 4-methylbenzenesulfonate (CID 57152218) is [1,3-diamino-2-(4-chlorophenyl)propan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1,3-diamino-2-(4-chlorophenyl)propan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1,3-diamino-2-(4-chlorophenyl)propan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(CN)(CN)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [1,3-diamino-2-(4-chlorophenyl)propan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is BDKFLMDWJWFMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3S/c1-12-2-8-15(9-3-12)23(20,21)22-16(10-18,11-19)13-4-6-14(17)7-5-13/h2-9H,10-11,18-19H2,1H3.
What are the key properties of [1,3-diamino-2-(4-chlorophenyl)propan-2-yl] 4-methylbenzenesulfonate?
[1,3-diamino-2-(4-chlorophenyl)propan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 354.86 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-diamino-2-(4-chlorophenyl)propan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 57152218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).