N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate

C29H29F3N4O7S — CID 87331944

IUPACN-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H28N4O5S.C2HF3O2/c1-19(32)8-3-2-4-13-25(30-37(35,36)24-12-7-11-23(17-24)31(33)34)27-28-18-26(29-27)22-15-14-20-9-5-6-10-21(20)16-22;3-2(4,5)1(6)7/h5-7,9-12,14-18,25,30H,2-4,8,13H2,1H3,(H,28,29);(H,6,7)/t25-;/m0./s1
InChIKeyDMHRFWJQJHIXSM-UQIIZPHYSA-N
MW634.63 g/mol
LogP3.21
Rot. Bonds12

About N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate

N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate (PubChem CID 87331944) has the molecular formula C29H29F3N4O7S and a molecular weight of 634.63 g/mol. Its IUPAC name is N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate
PubChem CID87331944
Molecular FormulaC29H29F3N4O7S
Molecular Weight634.63 g/mol
Exact Mass634.17
IUPAC NameN-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H28N4O5S.C2HF3O2/c1-19(32)8-3-2-4-13-25(30-37(35,36)24-12-7-11-23(17-24)31(33)34)27-28-18-26(29-27)22-15-14-20-9-5-6-10-21(20)16-22;3-2(4,5)1(6)7/h5-7,9-12,14-18,25,30H,2-4,8,13H2,1H3,(H,28,29);(H,6,7)/t25-;/m0./s1
InChIKeyDMHRFWJQJHIXSM-UQIIZPHYSA-N
XLogP3.21
TPSA175.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.63
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate?
The IUPAC name of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate (CID 87331944) is N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate is CC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate?
The InChIKey is DMHRFWJQJHIXSM-UQIIZPHYSA-N. The full InChI is InChI=1S/C27H28N4O5S.C2HF3O2/c1-19(32)8-3-2-4-13-25(30-37(35,36)24-12-7-11-23(17-24)31(33)34)27-28-18-26(29-27)22-15-14-20-9-5-6-10-21(20)16-22;3-2(4,5)1(6)7/h5-7,9-12,14-18,25,30H,2-4,8,13H2,1H3,(H,28,29);(H,6,7)/t25-;/m0./s1.
What are the key properties of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate?
N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate has a molecular weight of 634.63 g/mol, XLogP of 3.21, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)-7-oxooctyl]-3-nitrobenzenesulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).