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

C17H15ClN2O6S — CID 4812731

IUPAC(3-nitrophenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H15ClN2O6S/c18-15-7-6-12(10-16(15)27(24,25)19-8-1-2-9-19)17(21)26-14-5-3-4-13(11-14)20(22)23/h3-7,10-11H,1-2,8-9H2
InChIKeyYIJJCZRTAOBVNX-UHFFFAOYSA-N
MW410.84 g/mol
LogP3.25
Rot. Bonds5

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

(3-nitrophenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 4812731) has the molecular formula C17H15ClN2O6S and a molecular weight of 410.84 g/mol. Its IUPAC name is (3-nitrophenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3-nitrophenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID4812731
Molecular FormulaC17H15ClN2O6S
Molecular Weight410.84 g/mol
Exact Mass410.03
IUPAC Name(3-nitrophenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H15ClN2O6S/c18-15-7-6-12(10-16(15)27(24,25)19-8-1-2-9-19)17(21)26-14-5-3-4-13(11-14)20(22)23/h3-7,10-11H,1-2,8-9H2
InChIKeyYIJJCZRTAOBVNX-UHFFFAOYSA-N
XLogP3.25
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 53.25
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-pyrrolidin-1-ylsulfonylbenzoate
CID 4812746
(4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2679233
(6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3909917
(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2634024
(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3920554
(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 7900975
(3-carbamoylphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 55642988
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 98415695
2-phenoxyethyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513690
4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2099812
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3986577
4-chloro-3-morpholin-4-ylsulfonyl-N-(3-nitrophenyl)benzamide
CID 1121791

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (3-nitrophenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 4812731) is (3-nitrophenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (3-nitrophenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (3-nitrophenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is O=C(Oc1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (3-nitrophenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is YIJJCZRTAOBVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6S/c18-15-7-6-12(10-16(15)27(24,25)19-8-1-2-9-19)17(21)26-14-5-3-4-13(11-14)20(22)23/h3-7,10-11H,1-2,8-9H2.
What are the key properties of (3-nitrophenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
(3-nitrophenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 410.84 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4812731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).