(3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate

C17H16N2O6S — CID 4812746

IUPAC(3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1cccc([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H16N2O6S/c20-17(25-15-5-3-4-14(12-15)19(21)22)13-6-8-16(9-7-13)26(23,24)18-10-1-2-11-18/h3-9,12H,1-2,10-11H2
InChIKeyADTSJWAMNAXRSS-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.60
Rot. Bonds5

About (3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate

(3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 4812746) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is (3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID4812746
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC Name(3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1cccc([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H16N2O6S/c20-17(25-15-5-3-4-14(12-15)19(21)22)13-6-8-16(9-7-13)26(23,24)18-10-1-2-11-18/h3-9,12H,1-2,10-11H2
InChIKeyADTSJWAMNAXRSS-UHFFFAOYSA-N
XLogP2.60
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-nitrophenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 4812731
(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 7900975
(3-nitrophenyl) 4-(difluoromethylsulfonyl)benzoate
CID 8881114
(3-nitrophenyl) 4-fluorobenzoate
CID 4812720
(2S)-2-(3-nitrophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7865173
(3,5-dimethylphenyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 9097380
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-nitrophenoxy)acetamide
CID 46462802
(3-fluorophenyl) 4-morpholin-4-ylsulfonylbenzoate
CID 8779251
3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904990

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate (CID 4812746) is (3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate is O=C(Oc1cccc([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of (3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is ADTSJWAMNAXRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6S/c20-17(25-15-5-3-4-14(12-15)19(21)22)13-6-8-16(9-7-13)26(23,24)18-10-1-2-11-18/h3-9,12H,1-2,10-11H2.
What are the key properties of (3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate?
(3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 376.39 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4812746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).