1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene

C22H21NO7S2 — CID 139257025

IUPAC1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene
SMILESCOc1ccc(C(C[N+](=O)[O-])C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21NO7S2/c1-30-18-14-12-17(13-15-18)21(16-23(24)25)22(31(26,27)19-8-4-2-5-9-19)32(28,29)20-10-6-3-7-11-20/h2-15,21-22H,16H2,1H3
InChIKeyOQHILAUTJKIFQH-UHFFFAOYSA-N
MW475.54 g/mol
LogP3.33
Rot. Bonds9

About 1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene

1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene (PubChem CID 139257025) has the molecular formula C22H21NO7S2 and a molecular weight of 475.54 g/mol. Its IUPAC name is 1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene
PubChem CID139257025
Molecular FormulaC22H21NO7S2
Molecular Weight475.54 g/mol
Exact Mass475.08
IUPAC Name1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene
SMILESCOc1ccc(C(C[N+](=O)[O-])C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21NO7S2/c1-30-18-14-12-17(13-15-18)21(16-23(24)25)22(31(26,27)19-8-4-2-5-9-19)32(28,29)20-10-6-3-7-11-20/h2-15,21-22H,16H2,1H3
InChIKeyOQHILAUTJKIFQH-UHFFFAOYSA-N
XLogP3.33
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 53.33
H-Bond Donors ≤ 50
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

1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene
CID 15312289
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
CID 102161157
2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile
CID 121000504
(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide
CID 102496979
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
1-[benzenesulfonyl(phenyl)methyl]-4-methoxybenzene
CID 101481324
methyl (1Z,2S,3R)-3-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-nitro-2-phenylbutanimidate
CID 46222533
(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
CID 54769690
3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 3135155
(2S,3R)-4,4-bis(benzenesulfonyl)-3-(4-methoxyphenyl)-2-methylbutan-1-ol
CID 102028108
(1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
CID 53348923

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene?
The IUPAC name of 1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene (CID 139257025) is 1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene.
What is the SMILES notation for 1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene?
The canonical SMILES for 1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene is COc1ccc(C(C[N+](=O)[O-])C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene?
The InChIKey is OQHILAUTJKIFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7S2/c1-30-18-14-12-17(13-15-18)21(16-23(24)25)22(31(26,27)19-8-4-2-5-9-19)32(28,29)20-10-6-3-7-11-20/h2-15,21-22H,16H2,1H3.
What are the key properties of 1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene?
1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene has a molecular weight of 475.54 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene is sourced from PubChem (CID 139257025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).