1-(2,3-dihydro-1H-inden-5-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one

C22H24N2O6S — CID 4804836

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one
SMILESCC(Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H24N2O6S/c1-15(22(25)18-8-7-16-5-4-6-17(16)13-18)30-21-10-9-19(14-20(21)24(26)27)31(28,29)23-11-2-3-12-23/h7-10,13-15H,2-6,11-12H2,1H3
InChIKeyZARXJNOFZLNXPX-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.52
Rot. Bonds7

About 1-(2,3-dihydro-1H-inden-5-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one

1-(2,3-dihydro-1H-inden-5-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one (PubChem CID 4804836) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one
PubChem CID4804836
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one
SMILESCC(Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H24N2O6S/c1-15(22(25)18-8-7-16-5-4-6-17(16)13-18)30-21-10-9-19(14-20(21)24(26)27)31(28,29)23-11-2-3-12-23/h7-10,13-15H,2-6,11-12H2,1H3
InChIKeyZARXJNOFZLNXPX-UHFFFAOYSA-N
XLogP3.52
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.52
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'}

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Related Compounds

(2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 7917264
(2R)-N-cyclopropyl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propanamide
CID 7290621
1-morpholin-4-yl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one
CID 42898646
1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 7963193
(4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 25479814
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921
(2R)-2-(2,3-dichlorophenoxy)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 7787713
4-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonylmorpholine
CID 4789878
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]acetamide
CID 7229741
1-(2-methyl-1H-indol-3-yl)-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)propan-1-one
CID 16958500
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile
CID 4540943
1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine
CID 9196126

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one (CID 4804836) is 1-(2,3-dihydro-1H-inden-5-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one is CC(Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one?
The InChIKey is ZARXJNOFZLNXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-15(22(25)18-8-7-16-5-4-6-17(16)13-18)30-21-10-9-19(14-20(21)24(26)27)31(28,29)23-11-2-3-12-23/h7-10,13-15H,2-6,11-12H2,1H3.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one?
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one has a molecular weight of 444.51 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one is sourced from PubChem (CID 4804836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).