[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

C25H21Cl2N3O7S — CID 98415695

IUPAC[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C25H21Cl2N3O7S/c26-19-10-8-17(14-22(19)38(35,36)29-12-4-5-13-29)25(32)37-23(16-6-2-1-3-7-16)24(31)28-21-11-9-18(30(33)34)15-20(21)27/h1-3,6-11,14-15,23H,4-5,12-13H2,(H,28,31)/t23-/m0/s1
InChIKeyNRAMWKLWKDXFLT-QHCPKHFHSA-N
MW578.43 g/mol
LogP5.22
Rot. Bonds8

About [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 98415695) has the molecular formula C25H21Cl2N3O7S and a molecular weight of 578.43 g/mol. Its IUPAC name is [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID98415695
Molecular FormulaC25H21Cl2N3O7S
Molecular Weight578.43 g/mol
Exact Mass577.05
IUPAC Name[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C25H21Cl2N3O7S/c26-19-10-8-17(14-22(19)38(35,36)29-12-4-5-13-29)25(32)37-23(16-6-2-1-3-7-16)24(31)28-21-11-9-18(30(33)34)15-20(21)27/h1-3,6-11,14-15,23H,4-5,12-13H2,(H,28,31)/t23-/m0/s1
InChIKeyNRAMWKLWKDXFLT-QHCPKHFHSA-N
XLogP5.22
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.43
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate
CID 24569584
[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2416003
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 43012393
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 46792749
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 5146604
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7459023
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-methylpyridine-3-carboxylate
CID 46538590
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
CID 42963091
(3-nitrophenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 4812731
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 42524006
[(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513774
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513811

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 98415695) is [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is O=C(O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is NRAMWKLWKDXFLT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21Cl2N3O7S/c26-19-10-8-17(14-22(19)38(35,36)29-12-4-5-13-29)25(32)37-23(16-6-2-1-3-7-16)24(31)28-21-11-9-18(30(33)34)15-20(21)27/h1-3,6-11,14-15,23H,4-5,12-13H2,(H,28,31)/t23-/m0/s1.
What are the key properties of [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 578.43 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 98415695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).