N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-nitrobenzenesulfonamide

C16H19N3O5S — CID 21426690

IUPACN-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCNCC(O)c1ccccc1
InChIInChI=1S/C16H19N3O5S/c20-15(13-6-2-1-3-7-13)12-17-10-11-18-25(23,24)16-9-5-4-8-14(16)19(21)22/h1-9,15,17-18,20H,10-12H2
InChIKeyDQWSIPAZOQUOFL-UHFFFAOYSA-N
MW365.41 g/mol
LogP1.20
Rot. Bonds9

About N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-nitrobenzenesulfonamide

N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-nitrobenzenesulfonamide (PubChem CID 21426690) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-nitrobenzenesulfonamide
PubChem CID21426690
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC NameN-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCNCC(O)c1ccccc1
InChIInChI=1S/C16H19N3O5S/c20-15(13-6-2-1-3-7-13)12-17-10-11-18-25(23,24)16-9-5-4-8-14(16)19(21)22/h1-9,15,17-18,20H,10-12H2
InChIKeyDQWSIPAZOQUOFL-UHFFFAOYSA-N
XLogP1.20
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 90581942
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834025
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-nitrobenzenesulfonamide
CID 90613499
2-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 2302768
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
3-amino-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]propanamide;hydrochloride
CID 119329222
2-nitro-N-[3-[(2-nitrophenyl)sulfonyl-[2-[(2-nitrophenyl)sulfonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 11104964
N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 33145151
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-nitrobenzenesulfonamide (CID 21426690) is N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCCNCC(O)c1ccccc1.
What is the InChIKey of N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is DQWSIPAZOQUOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c20-15(13-6-2-1-3-7-13)12-17-10-11-18-25(23,24)16-9-5-4-8-14(16)19(21)22/h1-9,15,17-18,20H,10-12H2.
What are the key properties of N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-nitrobenzenesulfonamide?
N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 365.41 g/mol, XLogP of 1.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 21426690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).