1-[(2R)-4,4-bis(benzenesulfonyl)-2-nitrobutyl]-4-methoxybenzene

C23H23NO7S2 — CID 101463215

IUPAC1-[(2R)-4,4-bis(benzenesulfonyl)-2-nitrobutyl]-4-methoxybenzene
SMILESCOc1ccc(C[C@H](CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)[N+](=O)[O-])cc1
InChIInChI=1S/C23H23NO7S2/c1-31-20-14-12-18(13-15-20)16-19(24(25)26)17-23(32(27,28)21-8-4-2-5-9-21)33(29,30)22-10-6-3-7-11-22/h2-15,19,23H,16-17H2,1H3/t19-/m1/s1
InChIKeyMJQNXEONQOPJHD-LJQANCHMSA-N
MW489.57 g/mol
LogP3.55
Rot. Bonds10

About 1-[(2R)-4,4-bis(benzenesulfonyl)-2-nitrobutyl]-4-methoxybenzene

1-[(2R)-4,4-bis(benzenesulfonyl)-2-nitrobutyl]-4-methoxybenzene (PubChem CID 101463215) has the molecular formula C23H23NO7S2 and a molecular weight of 489.57 g/mol. Its IUPAC name is 1-[(2R)-4,4-bis(benzenesulfonyl)-2-nitrobutyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(2R)-4,4-bis(benzenesulfonyl)-2-nitrobutyl]-4-methoxybenzene
PubChem CID101463215
Molecular FormulaC23H23NO7S2
Molecular Weight489.57 g/mol
Exact Mass489.09
IUPAC Name1-[(2R)-4,4-bis(benzenesulfonyl)-2-nitrobutyl]-4-methoxybenzene
SMILESCOc1ccc(C[C@H](CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)[N+](=O)[O-])cc1
InChIInChI=1S/C23H23NO7S2/c1-31-20-14-12-18(13-15-20)16-19(24(25)26)17-23(32(27,28)21-8-4-2-5-9-21)33(29,30)22-10-6-3-7-11-22/h2-15,19,23H,16-17H2,1H3/t19-/m1/s1
InChIKeyMJQNXEONQOPJHD-LJQANCHMSA-N
XLogP3.55
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.55
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-nitrobutyl)benzene
CID 121217488
1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene
CID 15312289
1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene
CID 139257025
1-[benzenesulfonyl(phenyl)methyl]-4-methoxybenzene
CID 101481324
1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene
CID 67568906
2-(4-methoxyphenyl)sulfonyl-2-phenylethanamine
CID 16642172
3-(4-methoxyphenyl)-2-nitropropanethioic S-acid
CID 87676467
3-amino-3-hydroxy-2-(4-methoxyphenyl)sulfonyl-4-phenylbutanamide
CID 67707570
(1S)-1-(4-methoxyphenyl)sulfonylethanol
CID 95474142
1-methoxy-4-[(2R)-2-phenylpropyl]benzene
CID 69111235
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
CID 177405776

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4,4-bis(benzenesulfonyl)-2-nitrobutyl]-4-methoxybenzene?
The IUPAC name of 1-[(2R)-4,4-bis(benzenesulfonyl)-2-nitrobutyl]-4-methoxybenzene (CID 101463215) is 1-[(2R)-4,4-bis(benzenesulfonyl)-2-nitrobutyl]-4-methoxybenzene.
What is the SMILES notation for 1-[(2R)-4,4-bis(benzenesulfonyl)-2-nitrobutyl]-4-methoxybenzene?
The canonical SMILES for 1-[(2R)-4,4-bis(benzenesulfonyl)-2-nitrobutyl]-4-methoxybenzene is COc1ccc(C[C@H](CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)[N+](=O)[O-])cc1.
What is the InChIKey of 1-[(2R)-4,4-bis(benzenesulfonyl)-2-nitrobutyl]-4-methoxybenzene?
The InChIKey is MJQNXEONQOPJHD-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23NO7S2/c1-31-20-14-12-18(13-15-20)16-19(24(25)26)17-23(32(27,28)21-8-4-2-5-9-21)33(29,30)22-10-6-3-7-11-22/h2-15,19,23H,16-17H2,1H3/t19-/m1/s1.
What are the key properties of 1-[(2R)-4,4-bis(benzenesulfonyl)-2-nitrobutyl]-4-methoxybenzene?
1-[(2R)-4,4-bis(benzenesulfonyl)-2-nitrobutyl]-4-methoxybenzene has a molecular weight of 489.57 g/mol, XLogP of 3.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4,4-bis(benzenesulfonyl)-2-nitrobutyl]-4-methoxybenzene is sourced from PubChem (CID 101463215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).