N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-nitrophenoxy)acetamide

C18H19N3O7S — CID 46462802

IUPACN-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-nitrophenoxy)acetamide
SMILESO=C(COc1cccc([N+](=O)[O-])c1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O
InChIInChI=1S/C18H19N3O7S/c22-17-7-6-15(29(26,27)20-8-1-2-9-20)11-16(17)19-18(23)12-28-14-5-3-4-13(10-14)21(24)25/h3-7,10-11,22H,1-2,8-9,12H2,(H,19,23)
InChIKeyPOFANVHRAYFIRC-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.10
Rot. Bonds7

About N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-nitrophenoxy)acetamide

N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-nitrophenoxy)acetamide (PubChem CID 46462802) has the molecular formula C18H19N3O7S and a molecular weight of 421.43 g/mol. Its IUPAC name is N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-nitrophenoxy)acetamide
PubChem CID46462802
Molecular FormulaC18H19N3O7S
Molecular Weight421.43 g/mol
Exact Mass421.09
IUPAC NameN-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-nitrophenoxy)acetamide
SMILESO=C(COc1cccc([N+](=O)[O-])c1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O
InChIInChI=1S/C18H19N3O7S/c22-17-7-6-15(29(26,27)20-8-1-2-9-20)11-16(17)19-18(23)12-28-14-5-3-4-13(10-14)21(24)25/h3-7,10-11,22H,1-2,8-9,12H2,(H,19,23)
InChIKeyPOFANVHRAYFIRC-UHFFFAOYSA-N
XLogP2.10
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 51186069
(3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4812746
N-(3-chloro-2-methylphenyl)-2-(3-nitrophenoxy)acetamide
CID 7865374
N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4213935
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)propanamide
CID 24543222
2-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid
CID 877684
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758065
N-(2,5-dichlorophenyl)-2-(3-nitrophenoxy)acetamide
CID 7865410
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545234
2-(3-methylphenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9415053
(2S)-2-(3-nitrophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7865173
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904991

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-nitrophenoxy)acetamide?
The IUPAC name of N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-nitrophenoxy)acetamide (CID 46462802) is N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-nitrophenoxy)acetamide.
What is the SMILES notation for N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-nitrophenoxy)acetamide?
The canonical SMILES for N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-nitrophenoxy)acetamide is O=C(COc1cccc([N+](=O)[O-])c1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O.
What is the InChIKey of N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-nitrophenoxy)acetamide?
The InChIKey is POFANVHRAYFIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7S/c22-17-7-6-15(29(26,27)20-8-1-2-9-20)11-16(17)19-18(23)12-28-14-5-3-4-13(10-14)21(24)25/h3-7,10-11,22H,1-2,8-9,12H2,(H,19,23).
What are the key properties of N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-nitrophenoxy)acetamide?
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-nitrophenoxy)acetamide has a molecular weight of 421.43 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-nitrophenoxy)acetamide is sourced from PubChem (CID 46462802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).