N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide

C19H21N3O6S — CID 2980848

IUPACN-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCC(O)c1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H21N3O6S/c23-18(14-6-8-16(9-7-14)22(25)26)13-20-19(24)15-4-3-5-17(12-15)29(27,28)21-10-1-2-11-21/h3-9,12,18,23H,1-2,10-11,13H2,(H,20,24)
InChIKeyZUVSBFZTIJIOCR-UHFFFAOYSA-N
MW419.46 g/mol
LogP1.84
Rot. Bonds7

About N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 2980848) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID2980848
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC NameN-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCC(O)c1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H21N3O6S/c23-18(14-6-8-16(9-7-14)22(25)26)13-20-19(24)15-4-3-5-17(12-15)29(27,28)21-10-1-2-11-21/h3-9,12,18,23H,1-2,10-11,13H2,(H,20,24)
InChIKeyZUVSBFZTIJIOCR-UHFFFAOYSA-N
XLogP1.84
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 1259278
N-[2-(4-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 41262654
N-[(2S)-2-hydroxypropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 86781822
N-[(2R)-2-hydroxy-2-phenylethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 1256857
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 8961150
N-[(2S)-2-phenylpropyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9302186
(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 7900975
3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide
CID 2370710
3,5-difluoro-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 41176072
3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828
3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide
CID 120651231
N-(3-amino-2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 119996017

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 2980848) is N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide is O=C(NCC(O)c1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is ZUVSBFZTIJIOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c23-18(14-6-8-16(9-7-14)22(25)26)13-20-19(24)15-4-3-5-17(12-15)29(27,28)21-10-1-2-11-21/h3-9,12,18,23H,1-2,10-11,13H2,(H,20,24).
What are the key properties of N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 419.46 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2980848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).