1-[2-chloro-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]pyrrolidin-2-one

C20H21ClN4O5S — CID 154759175

IUPAC1-[2-chloro-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H21ClN4O5S/c21-16-12-14(5-8-18(16)24-11-3-4-20(24)26)22-17-7-6-15(13-19(17)25(27)28)31(29,30)23-9-1-2-10-23/h5-8,12-13,22H,1-4,9-11H2
InChIKeyIMVRZDAKJHOCQY-UHFFFAOYSA-N
MW464.93 g/mol
LogP3.90
Rot. Bonds6

About 1-[2-chloro-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]pyrrolidin-2-one

1-[2-chloro-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]pyrrolidin-2-one (PubChem CID 154759175) has the molecular formula C20H21ClN4O5S and a molecular weight of 464.93 g/mol. Its IUPAC name is 1-[2-chloro-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]pyrrolidin-2-one
PubChem CID154759175
Molecular FormulaC20H21ClN4O5S
Molecular Weight464.93 g/mol
Exact Mass464.09
IUPAC Name1-[2-chloro-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H21ClN4O5S/c21-16-12-14(5-8-18(16)24-11-3-4-20(24)26)22-17-7-6-15(13-19(17)25(27)28)31(29,30)23-9-1-2-10-23/h5-8,12-13,22H,1-4,9-11H2
InChIKeyIMVRZDAKJHOCQY-UHFFFAOYSA-N
XLogP3.90
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 53.90
H-Bond Donors ≤ 51
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

3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline
CID 18777948
N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4789989
N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 7995764
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1H-indazol-5-amine
CID 40709731
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
2-[4-(2-nitro-4-piperidin-1-ylsulfonylanilino)phenyl]acetamide
CID 46405187
N-(3-chlorophenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 7997947
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427
3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide
CID 24661955
1-[2-chloro-4-(methylamino)phenyl]pyrrolidin-2-one
CID 63090019
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-chloro-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]pyrrolidin-2-one (CID 154759175) is 1-[2-chloro-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-chloro-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-chloro-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc(Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]pyrrolidin-2-one?
The InChIKey is IMVRZDAKJHOCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O5S/c21-16-12-14(5-8-18(16)24-11-3-4-20(24)26)22-17-7-6-15(13-19(17)25(27)28)31(29,30)23-9-1-2-10-23/h5-8,12-13,22H,1-4,9-11H2.
What are the key properties of 1-[2-chloro-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]pyrrolidin-2-one?
1-[2-chloro-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]pyrrolidin-2-one has a molecular weight of 464.93 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 154759175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).