benzenesulfonyl-(3,5-dimethylbenzoyl)-methyl-[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]azanium

C25H25N2O6S+ — CID 173327607

IUPACbenzenesulfonyl-(3,5-dimethylbenzoyl)-methyl-[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]azanium
SMILESCc1cc(C)cc(C(=O)[N+](C)([C@H](C=O)Cc2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H25N2O6S/c1-18-13-19(2)15-21(14-18)25(29)27(3,34(32,33)24-7-5-4-6-8-24)23(17-28)16-20-9-11-22(12-10-20)26(30)31/h4-15,17,23H,16H2,1-3H3/q+1/t23-,27?/m0/s1
InChIKeyZCGPIPVERYZOOW-DCCUJTHKSA-N
MW481.55 g/mol
LogP4.00
Rot. Bonds8

About benzenesulfonyl-(3,5-dimethylbenzoyl)-methyl-[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]azanium

benzenesulfonyl-(3,5-dimethylbenzoyl)-methyl-[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]azanium (PubChem CID 173327607) has the molecular formula C25H25N2O6S+ and a molecular weight of 481.55 g/mol. Its IUPAC name is benzenesulfonyl-(3,5-dimethylbenzoyl)-methyl-[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]azanium.

Molecular Properties

Compound Namebenzenesulfonyl-(3,5-dimethylbenzoyl)-methyl-[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]azanium
PubChem CID173327607
Molecular FormulaC25H25N2O6S+
Molecular Weight481.55 g/mol
Exact Mass481.14
IUPAC Namebenzenesulfonyl-(3,5-dimethylbenzoyl)-methyl-[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]azanium
SMILESCc1cc(C)cc(C(=O)[N+](C)([C@H](C=O)Cc2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H25N2O6S/c1-18-13-19(2)15-21(14-18)25(29)27(3,34(32,33)24-7-5-4-6-8-24)23(17-28)16-20-9-11-22(12-10-20)26(30)31/h4-15,17,23H,16H2,1-3H3/q+1/t23-,27?/m0/s1
InChIKeyZCGPIPVERYZOOW-DCCUJTHKSA-N
XLogP4.00
TPSA111.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl-(3,5-dimethylbenzoyl)-methyl-[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]azanium?
The IUPAC name of benzenesulfonyl-(3,5-dimethylbenzoyl)-methyl-[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]azanium (CID 173327607) is benzenesulfonyl-(3,5-dimethylbenzoyl)-methyl-[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]azanium.
What is the SMILES notation for benzenesulfonyl-(3,5-dimethylbenzoyl)-methyl-[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]azanium?
The canonical SMILES for benzenesulfonyl-(3,5-dimethylbenzoyl)-methyl-[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]azanium is Cc1cc(C)cc(C(=O)[N+](C)([C@H](C=O)Cc2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of benzenesulfonyl-(3,5-dimethylbenzoyl)-methyl-[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]azanium?
The InChIKey is ZCGPIPVERYZOOW-DCCUJTHKSA-N. The full InChI is InChI=1S/C25H25N2O6S/c1-18-13-19(2)15-21(14-18)25(29)27(3,34(32,33)24-7-5-4-6-8-24)23(17-28)16-20-9-11-22(12-10-20)26(30)31/h4-15,17,23H,16H2,1-3H3/q+1/t23-,27?/m0/s1.
What are the key properties of benzenesulfonyl-(3,5-dimethylbenzoyl)-methyl-[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]azanium?
benzenesulfonyl-(3,5-dimethylbenzoyl)-methyl-[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]azanium has a molecular weight of 481.55 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl-(3,5-dimethylbenzoyl)-methyl-[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]azanium is sourced from PubChem (CID 173327607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).