N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]phenyl]ethyl]-2-nitrobenzenesulfonamide

C18H20N2O5S — CID 44521145

IUPACN-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]phenyl]ethyl]-2-nitrobenzenesulfonamide
SMILESC[C@H](O)/C=C/c1ccccc1CCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O5S/c1-14(21)10-11-15-6-2-3-7-16(15)12-13-19-26(24,25)18-9-5-4-8-17(18)20(22)23/h2-11,14,19,21H,12-13H2,1H3/b11-10+/t14-/m0/s1
InChIKeyJIOLPHRGBKVHTO-VNDWYCCKSA-N
MW376.43 g/mol
LogP2.51
Rot. Bonds8

About N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]phenyl]ethyl]-2-nitrobenzenesulfonamide

N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]phenyl]ethyl]-2-nitrobenzenesulfonamide (PubChem CID 44521145) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]phenyl]ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]phenyl]ethyl]-2-nitrobenzenesulfonamide
PubChem CID44521145
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC NameN-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]phenyl]ethyl]-2-nitrobenzenesulfonamide
SMILESC[C@H](O)/C=C/c1ccccc1CCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O5S/c1-14(21)10-11-15-6-2-3-7-16(15)12-13-19-26(24,25)18-9-5-4-8-17(18)20(22)23/h2-11,14,19,21H,12-13H2,1H3/b11-10+/t14-/m0/s1
InChIKeyJIOLPHRGBKVHTO-VNDWYCCKSA-N
XLogP2.51
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
2-nitro-N-[2-[6-[2-[(2-nitrophenyl)sulfonylamino]ethyl]-2-pyridinyl]ethyl]benzenesulfonamide
CID 22506600
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 21426690
2-amino-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]pentanamide
CID 119329237
N-[(2-fluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 2578365
N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047
N-(2-methylpentyl)-2-nitrobenzenesulfonamide
CID 11380631
2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834025

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]phenyl]ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]phenyl]ethyl]-2-nitrobenzenesulfonamide (CID 44521145) is N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]phenyl]ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]phenyl]ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]phenyl]ethyl]-2-nitrobenzenesulfonamide is C[C@H](O)/C=C/c1ccccc1CCNS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]phenyl]ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is JIOLPHRGBKVHTO-VNDWYCCKSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-14(21)10-11-15-6-2-3-7-16(15)12-13-19-26(24,25)18-9-5-4-8-17(18)20(22)23/h2-11,14,19,21H,12-13H2,1H3/b11-10+/t14-/m0/s1.
What are the key properties of N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]phenyl]ethyl]-2-nitrobenzenesulfonamide?
N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]phenyl]ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 376.43 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]phenyl]ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 44521145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).