[3-[3-[4-(2-hydrazinylethyl)anilino]-3-oxopropyl]phenyl] methanesulfonate

C18H23N3O4S — CID 77014318

IUPAC[3-[3-[4-(2-hydrazinylethyl)anilino]-3-oxopropyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(CCC(=O)Nc2ccc(CCNN)cc2)c1
InChIInChI=1S/C18H23N3O4S/c1-26(23,24)25-17-4-2-3-15(13-17)7-10-18(22)21-16-8-5-14(6-9-16)11-12-20-19/h2-6,8-9,13,20H,7,10-12,19H2,1H3,(H,21,22)
InChIKeyIBBSOYMJISIARL-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.60
Rot. Bonds9

About [3-[3-[4-(2-hydrazinylethyl)anilino]-3-oxopropyl]phenyl] methanesulfonate

[3-[3-[4-(2-hydrazinylethyl)anilino]-3-oxopropyl]phenyl] methanesulfonate (PubChem CID 77014318) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is [3-[3-[4-(2-hydrazinylethyl)anilino]-3-oxopropyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[3-[4-(2-hydrazinylethyl)anilino]-3-oxopropyl]phenyl] methanesulfonate
PubChem CID77014318
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name[3-[3-[4-(2-hydrazinylethyl)anilino]-3-oxopropyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(CCC(=O)Nc2ccc(CCNN)cc2)c1
InChIInChI=1S/C18H23N3O4S/c1-26(23,24)25-17-4-2-3-15(13-17)7-10-18(22)21-16-8-5-14(6-9-16)11-12-20-19/h2-6,8-9,13,20H,7,10-12,19H2,1H3,(H,21,22)
InChIKeyIBBSOYMJISIARL-UHFFFAOYSA-N
XLogP1.60
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-(2-hydrazinylethyl)anilino]-3-oxopropyl]phenyl] methanesulfonate?
The IUPAC name of [3-[3-[4-(2-hydrazinylethyl)anilino]-3-oxopropyl]phenyl] methanesulfonate (CID 77014318) is [3-[3-[4-(2-hydrazinylethyl)anilino]-3-oxopropyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[3-[4-(2-hydrazinylethyl)anilino]-3-oxopropyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[3-[4-(2-hydrazinylethyl)anilino]-3-oxopropyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1cccc(CCC(=O)Nc2ccc(CCNN)cc2)c1.
What is the InChIKey of [3-[3-[4-(2-hydrazinylethyl)anilino]-3-oxopropyl]phenyl] methanesulfonate?
The InChIKey is IBBSOYMJISIARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-26(23,24)25-17-4-2-3-15(13-17)7-10-18(22)21-16-8-5-14(6-9-16)11-12-20-19/h2-6,8-9,13,20H,7,10-12,19H2,1H3,(H,21,22).
What are the key properties of [3-[3-[4-(2-hydrazinylethyl)anilino]-3-oxopropyl]phenyl] methanesulfonate?
[3-[3-[4-(2-hydrazinylethyl)anilino]-3-oxopropyl]phenyl] methanesulfonate has a molecular weight of 377.47 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[4-(2-hydrazinylethyl)anilino]-3-oxopropyl]phenyl] methanesulfonate is sourced from PubChem (CID 77014318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).