N'-[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]-3-nitrobenzenesulfonohydrazide

C20H28N4O4S2 — CID 90920691

IUPACN'-[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]-3-nitrobenzenesulfonohydrazide
SMILESCCN(CC)CC[C@H](CSc1ccccc1)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H28N4O4S2/c1-3-23(4-2)14-13-17(16-29-19-10-6-5-7-11-19)21-22-30(27,28)20-12-8-9-18(15-20)24(25)26/h5-12,15,17,21-22H,3-4,13-14,16H2,1-2H3/t17-/m1/s1
InChIKeyKPSVJEYDOIMLQA-QGZVFWFLSA-N
MW452.60 g/mol
LogP3.27
Rot. Bonds13

About N'-[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]-3-nitrobenzenesulfonohydrazide

N'-[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]-3-nitrobenzenesulfonohydrazide (PubChem CID 90920691) has the molecular formula C20H28N4O4S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N'-[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]-3-nitrobenzenesulfonohydrazide.

Molecular Properties

Compound NameN'-[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]-3-nitrobenzenesulfonohydrazide
PubChem CID90920691
Molecular FormulaC20H28N4O4S2
Molecular Weight452.60 g/mol
Exact Mass452.16
IUPAC NameN'-[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]-3-nitrobenzenesulfonohydrazide
SMILESCCN(CC)CC[C@H](CSc1ccccc1)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H28N4O4S2/c1-3-23(4-2)14-13-17(16-29-19-10-6-5-7-11-19)21-22-30(27,28)20-12-8-9-18(15-20)24(25)26/h5-12,15,17,21-22H,3-4,13-14,16H2,1-2H3/t17-/m1/s1
InChIKeyKPSVJEYDOIMLQA-QGZVFWFLSA-N
XLogP3.27
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]-3-nitrobenzenesulfonohydrazide?
The IUPAC name of N'-[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]-3-nitrobenzenesulfonohydrazide (CID 90920691) is N'-[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]-3-nitrobenzenesulfonohydrazide.
What is the SMILES notation for N'-[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]-3-nitrobenzenesulfonohydrazide?
The canonical SMILES for N'-[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]-3-nitrobenzenesulfonohydrazide is CCN(CC)CC[C@H](CSc1ccccc1)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]-3-nitrobenzenesulfonohydrazide?
The InChIKey is KPSVJEYDOIMLQA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H28N4O4S2/c1-3-23(4-2)14-13-17(16-29-19-10-6-5-7-11-19)21-22-30(27,28)20-12-8-9-18(15-20)24(25)26/h5-12,15,17,21-22H,3-4,13-14,16H2,1-2H3/t17-/m1/s1.
What are the key properties of N'-[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]-3-nitrobenzenesulfonohydrazide?
N'-[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]-3-nitrobenzenesulfonohydrazide has a molecular weight of 452.60 g/mol, XLogP of 3.27, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]-3-nitrobenzenesulfonohydrazide is sourced from PubChem (CID 90920691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).