[(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]methyl 4-nitrobenzoate

C25H22N2O6S — CID 139093469

IUPAC[(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]methyl 4-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)N2C(COC(=O)c3ccc([N+](=O)[O-])cc3)=CC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C25H22N2O6S/c1-18-7-14-23(15-8-18)34(31,32)26-22(13-16-24(26)19-5-3-2-4-6-19)17-33-25(28)20-9-11-21(12-10-20)27(29)30/h2-15,24H,16-17H2,1H3/t24-/m1/s1
InChIKeyPFXUVWSAXRTCFB-XMMPIXPASA-N
MW478.53 g/mol
LogP4.78
Rot. Bonds7

About [(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]methyl 4-nitrobenzoate

[(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]methyl 4-nitrobenzoate (PubChem CID 139093469) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is [(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]methyl 4-nitrobenzoate
PubChem CID139093469
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Name[(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]methyl 4-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)N2C(COC(=O)c3ccc([N+](=O)[O-])cc3)=CC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C25H22N2O6S/c1-18-7-14-23(15-8-18)34(31,32)26-22(13-16-24(26)19-5-3-2-4-6-19)17-33-25(28)20-9-11-21(12-10-20)27(29)30/h2-15,24H,16-17H2,1H3/t24-/m1/s1
InChIKeyPFXUVWSAXRTCFB-XMMPIXPASA-N
XLogP4.78
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.78
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,6S)-6-(3-chlorophenyl)-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656253
1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one
CID 10432357
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
ethyl (2S,6S)-2-[4-(diethylamino)phenyl]-1-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610139
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 146469234
ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 102032254
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 58361055
[(2R,3R)-3-benzyl-1-(4-nitrophenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate
CID 15857496
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyridin-6-one
CID 122228868

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]methyl 4-nitrobenzoate?
The IUPAC name of [(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]methyl 4-nitrobenzoate (CID 139093469) is [(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]methyl 4-nitrobenzoate is Cc1ccc(S(=O)(=O)N2C(COC(=O)c3ccc([N+](=O)[O-])cc3)=CC[C@@H]2c2ccccc2)cc1.
What is the InChIKey of [(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]methyl 4-nitrobenzoate?
The InChIKey is PFXUVWSAXRTCFB-XMMPIXPASA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-18-7-14-23(15-8-18)34(31,32)26-22(13-16-24(26)19-5-3-2-4-6-19)17-33-25(28)20-9-11-21(12-10-20)27(29)30/h2-15,24H,16-17H2,1H3/t24-/m1/s1.
What are the key properties of [(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]methyl 4-nitrobenzoate?
[(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]methyl 4-nitrobenzoate has a molecular weight of 478.53 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 139093469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).