pyrrolidin-3-yl [6-(phenylmethoxycarbonylamino)pyridazin-3-yl]methanesulfonate

C17H20N4O5S — CID 175211517

IUPACpyrrolidin-3-yl [6-(phenylmethoxycarbonylamino)pyridazin-3-yl]methanesulfonate
SMILESO=C(Nc1ccc(CS(=O)(=O)OC2CCNC2)nn1)OCc1ccccc1
InChIInChI=1S/C17H20N4O5S/c22-17(25-11-13-4-2-1-3-5-13)19-16-7-6-14(20-21-16)12-27(23,24)26-15-8-9-18-10-15/h1-7,15,18H,8-12H2,(H,19,21,22)
InChIKeyZNDAFNKINYHPEM-UHFFFAOYSA-N
MW392.44 g/mol
LogP1.43
Rot. Bonds7

About pyrrolidin-3-yl [6-(phenylmethoxycarbonylamino)pyridazin-3-yl]methanesulfonate

pyrrolidin-3-yl [6-(phenylmethoxycarbonylamino)pyridazin-3-yl]methanesulfonate (PubChem CID 175211517) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is pyrrolidin-3-yl [6-(phenylmethoxycarbonylamino)pyridazin-3-yl]methanesulfonate.

Molecular Properties

Compound Namepyrrolidin-3-yl [6-(phenylmethoxycarbonylamino)pyridazin-3-yl]methanesulfonate
PubChem CID175211517
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Namepyrrolidin-3-yl [6-(phenylmethoxycarbonylamino)pyridazin-3-yl]methanesulfonate
SMILESO=C(Nc1ccc(CS(=O)(=O)OC2CCNC2)nn1)OCc1ccccc1
InChIInChI=1S/C17H20N4O5S/c22-17(25-11-13-4-2-1-3-5-13)19-16-7-6-14(20-21-16)12-27(23,24)26-15-8-9-18-10-15/h1-7,15,18H,8-12H2,(H,19,21,22)
InChIKeyZNDAFNKINYHPEM-UHFFFAOYSA-N
XLogP1.43
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[6-[3-[6-(phenylmethoxycarbonylamino)pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]carbamate
CID 123725995
benzyl N-(3-azabicyclo[4.1.0]heptan-7-yl)carbamate
CID 117045629
benzyl N-[(3S,4R)-3-aminopiperidin-4-yl]carbamate
CID 118048951
phenylmethoxycarbonylamino pyrrolidine-3-carboxylate
CID 175425879
benzyl N-[(3S,4R)-4-methylpiperidin-3-yl]carbamate
CID 97357162
benzyl N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate
CID 97170433
benzyl N-[(7-pyrimidin-2-yl-3-azabicyclo[4.1.0]heptan-7-yl)methyl]carbamate
CID 164850769
benzyl N-(3-azabicyclo[4.1.0]heptan-6-yl)carbamate
CID 117045632
benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride
CID 168885230
benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate
CID 124634254
benzyl N-(4H-pyran-3-yl)carbamate
CID 141089932
benzyl 4-methoxy-2-piperidin-4-yloxybenzoate
CID 71586561

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-3-yl [6-(phenylmethoxycarbonylamino)pyridazin-3-yl]methanesulfonate?
The IUPAC name of pyrrolidin-3-yl [6-(phenylmethoxycarbonylamino)pyridazin-3-yl]methanesulfonate (CID 175211517) is pyrrolidin-3-yl [6-(phenylmethoxycarbonylamino)pyridazin-3-yl]methanesulfonate.
What is the SMILES notation for pyrrolidin-3-yl [6-(phenylmethoxycarbonylamino)pyridazin-3-yl]methanesulfonate?
The canonical SMILES for pyrrolidin-3-yl [6-(phenylmethoxycarbonylamino)pyridazin-3-yl]methanesulfonate is O=C(Nc1ccc(CS(=O)(=O)OC2CCNC2)nn1)OCc1ccccc1.
What is the InChIKey of pyrrolidin-3-yl [6-(phenylmethoxycarbonylamino)pyridazin-3-yl]methanesulfonate?
The InChIKey is ZNDAFNKINYHPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c22-17(25-11-13-4-2-1-3-5-13)19-16-7-6-14(20-21-16)12-27(23,24)26-15-8-9-18-10-15/h1-7,15,18H,8-12H2,(H,19,21,22).
What are the key properties of pyrrolidin-3-yl [6-(phenylmethoxycarbonylamino)pyridazin-3-yl]methanesulfonate?
pyrrolidin-3-yl [6-(phenylmethoxycarbonylamino)pyridazin-3-yl]methanesulfonate has a molecular weight of 392.44 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-3-yl [6-(phenylmethoxycarbonylamino)pyridazin-3-yl]methanesulfonate is sourced from PubChem (CID 175211517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).