1-[3-[[benzenesulfonyl(sulfinato)amino]methyl]-4-fluoro-4-methyl-2-propylpentanoyl]-4-methylbenzene

C23H29FNO5S2- — CID 175137368

IUPAC1-[3-[[benzenesulfonyl(sulfinato)amino]methyl]-4-fluoro-4-methyl-2-propylpentanoyl]-4-methylbenzene
SMILESCCCC(C(=O)c1ccc(C)cc1)C(CN(S(=O)[O-])S(=O)(=O)c1ccccc1)C(C)(C)F
InChIInChI=1S/C23H30FNO5S2/c1-5-9-20(22(26)18-14-12-17(2)13-15-18)21(23(3,4)24)16-25(31(27)28)32(29,30)19-10-7-6-8-11-19/h6-8,10-15,20-21H,5,9,16H2,1-4H3,(H,27,28)/p-1
InChIKeyIFAMBNMNAYASSV-UHFFFAOYSA-M
MW482.62 g/mol
LogP4.44
Rot. Bonds11

About 1-[3-[[benzenesulfonyl(sulfinato)amino]methyl]-4-fluoro-4-methyl-2-propylpentanoyl]-4-methylbenzene

1-[3-[[benzenesulfonyl(sulfinato)amino]methyl]-4-fluoro-4-methyl-2-propylpentanoyl]-4-methylbenzene (PubChem CID 175137368) has the molecular formula C23H29FNO5S2- and a molecular weight of 482.62 g/mol. Its IUPAC name is 1-[3-[[benzenesulfonyl(sulfinato)amino]methyl]-4-fluoro-4-methyl-2-propylpentanoyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[3-[[benzenesulfonyl(sulfinato)amino]methyl]-4-fluoro-4-methyl-2-propylpentanoyl]-4-methylbenzene
PubChem CID175137368
Molecular FormulaC23H29FNO5S2-
Molecular Weight482.62 g/mol
Exact Mass482.15
IUPAC Name1-[3-[[benzenesulfonyl(sulfinato)amino]methyl]-4-fluoro-4-methyl-2-propylpentanoyl]-4-methylbenzene
SMILESCCCC(C(=O)c1ccc(C)cc1)C(CN(S(=O)[O-])S(=O)(=O)c1ccccc1)C(C)(C)F
InChIInChI=1S/C23H30FNO5S2/c1-5-9-20(22(26)18-14-12-17(2)13-15-18)21(23(3,4)24)16-25(31(27)28)32(29,30)19-10-7-6-8-11-19/h6-8,10-15,20-21H,5,9,16H2,1-4H3,(H,27,28)/p-1
InChIKeyIFAMBNMNAYASSV-UHFFFAOYSA-M
XLogP4.44
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[benzenesulfonyl(sulfinato)amino]methyl]-3-fluoro-3-methylbutanoyl]-2-bromobenzene
CID 175394402
N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-(4-phenylbenzoyl)butyl]benzenesulfonamide
CID 175394247
N-(benzenesulfonyl)-N-[3-fluoro-3-methyl-2-[4-(trifluoromethyl)benzoyl]butyl]benzenesulfonamide
CID 175141161
N-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide
CID 22042568
ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate
CID 12063996
(2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one
CID 100989865
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid
CID 82326517
4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid
CID 100553237
4-methyl-N-[(2R)-1-oxo-1-phenylpropan-2-yl]-N-phenylbenzenesulfonamide
CID 92534233
[(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102314979
2-(4-methylphenyl)-1-phenylpentan-1-one
CID 134967757

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[benzenesulfonyl(sulfinato)amino]methyl]-4-fluoro-4-methyl-2-propylpentanoyl]-4-methylbenzene?
The IUPAC name of 1-[3-[[benzenesulfonyl(sulfinato)amino]methyl]-4-fluoro-4-methyl-2-propylpentanoyl]-4-methylbenzene (CID 175137368) is 1-[3-[[benzenesulfonyl(sulfinato)amino]methyl]-4-fluoro-4-methyl-2-propylpentanoyl]-4-methylbenzene.
What is the SMILES notation for 1-[3-[[benzenesulfonyl(sulfinato)amino]methyl]-4-fluoro-4-methyl-2-propylpentanoyl]-4-methylbenzene?
The canonical SMILES for 1-[3-[[benzenesulfonyl(sulfinato)amino]methyl]-4-fluoro-4-methyl-2-propylpentanoyl]-4-methylbenzene is CCCC(C(=O)c1ccc(C)cc1)C(CN(S(=O)[O-])S(=O)(=O)c1ccccc1)C(C)(C)F.
What is the InChIKey of 1-[3-[[benzenesulfonyl(sulfinato)amino]methyl]-4-fluoro-4-methyl-2-propylpentanoyl]-4-methylbenzene?
The InChIKey is IFAMBNMNAYASSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30FNO5S2/c1-5-9-20(22(26)18-14-12-17(2)13-15-18)21(23(3,4)24)16-25(31(27)28)32(29,30)19-10-7-6-8-11-19/h6-8,10-15,20-21H,5,9,16H2,1-4H3,(H,27,28)/p-1.
What are the key properties of 1-[3-[[benzenesulfonyl(sulfinato)amino]methyl]-4-fluoro-4-methyl-2-propylpentanoyl]-4-methylbenzene?
1-[3-[[benzenesulfonyl(sulfinato)amino]methyl]-4-fluoro-4-methyl-2-propylpentanoyl]-4-methylbenzene has a molecular weight of 482.62 g/mol, XLogP of 4.44, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[benzenesulfonyl(sulfinato)amino]methyl]-4-fluoro-4-methyl-2-propylpentanoyl]-4-methylbenzene is sourced from PubChem (CID 175137368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).