benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-(1H-pyrazol-4-ylsulfonyl)hydrazinyl]propan-2-yl]carbamate

C20H21N5O5S — CID 95787951

IUPACbenzyl N-[(2R)-1-oxo-3-phenyl-1-[2-(1H-pyrazol-4-ylsulfonyl)hydrazinyl]propan-2-yl]carbamate
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)NNS(=O)(=O)c1cn[nH]c1)OCc1ccccc1
InChIInChI=1S/C20H21N5O5S/c26-19(24-25-31(28,29)17-12-21-22-13-17)18(11-15-7-3-1-4-8-15)23-20(27)30-14-16-9-5-2-6-10-16/h1-10,12-13,18,25H,11,14H2,(H,21,22)(H,23,27)(H,24,26)/t18-/m1/s1
InChIKeyOKSHYKBCHWPBPP-GOSISDBHSA-N
MW443.49 g/mol
LogP1.26
Rot. Bonds9

About benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-(1H-pyrazol-4-ylsulfonyl)hydrazinyl]propan-2-yl]carbamate

benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-(1H-pyrazol-4-ylsulfonyl)hydrazinyl]propan-2-yl]carbamate (PubChem CID 95787951) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-(1H-pyrazol-4-ylsulfonyl)hydrazinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-oxo-3-phenyl-1-[2-(1H-pyrazol-4-ylsulfonyl)hydrazinyl]propan-2-yl]carbamate
PubChem CID95787951
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Namebenzyl N-[(2R)-1-oxo-3-phenyl-1-[2-(1H-pyrazol-4-ylsulfonyl)hydrazinyl]propan-2-yl]carbamate
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)NNS(=O)(=O)c1cn[nH]c1)OCc1ccccc1
InChIInChI=1S/C20H21N5O5S/c26-19(24-25-31(28,29)17-12-21-22-13-17)18(11-15-7-3-1-4-8-15)23-20(27)30-14-16-9-5-2-6-10-16/h1-10,12-13,18,25H,11,14H2,(H,21,22)(H,23,27)(H,24,26)/t18-/m1/s1
InChIKeyOKSHYKBCHWPBPP-GOSISDBHSA-N
XLogP1.26
TPSA142.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
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(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-(1H-pyrazol-4-ylsulfonyl)hydrazinyl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-(1H-pyrazol-4-ylsulfonyl)hydrazinyl]propan-2-yl]carbamate (CID 95787951) is benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-(1H-pyrazol-4-ylsulfonyl)hydrazinyl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-(1H-pyrazol-4-ylsulfonyl)hydrazinyl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-(1H-pyrazol-4-ylsulfonyl)hydrazinyl]propan-2-yl]carbamate is O=C(N[C@H](Cc1ccccc1)C(=O)NNS(=O)(=O)c1cn[nH]c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-(1H-pyrazol-4-ylsulfonyl)hydrazinyl]propan-2-yl]carbamate?
The InChIKey is OKSHYKBCHWPBPP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21N5O5S/c26-19(24-25-31(28,29)17-12-21-22-13-17)18(11-15-7-3-1-4-8-15)23-20(27)30-14-16-9-5-2-6-10-16/h1-10,12-13,18,25H,11,14H2,(H,21,22)(H,23,27)(H,24,26)/t18-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-(1H-pyrazol-4-ylsulfonyl)hydrazinyl]propan-2-yl]carbamate?
benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-(1H-pyrazol-4-ylsulfonyl)hydrazinyl]propan-2-yl]carbamate has a molecular weight of 443.49 g/mol, XLogP of 1.26, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-(1H-pyrazol-4-ylsulfonyl)hydrazinyl]propan-2-yl]carbamate is sourced from PubChem (CID 95787951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).