tert-butyl 3-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]pyrrolidine-1-carboxylate

C25H32FN3O5S — CID 167076484

IUPACtert-butyl 3-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]pyrrolidine-1-carboxylate
SMILESCc1cccc(-c2cc(C)c(F)c(C(=O)NNS(=O)(=O)CC3CCN(C(=O)OC(C)(C)C)C3)c2)c1
InChIInChI=1S/C25H32FN3O5S/c1-16-7-6-8-19(11-16)20-12-17(2)22(26)21(13-20)23(30)27-28-35(32,33)15-18-9-10-29(14-18)24(31)34-25(3,4)5/h6-8,11-13,18,28H,9-10,14-15H2,1-5H3,(H,27,30)
InChIKeyIWPRSBBWHXIJQI-UHFFFAOYSA-N
MW505.61 g/mol
LogP3.93
Rot. Bonds6

About tert-butyl 3-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]pyrrolidine-1-carboxylate (PubChem CID 167076484) has the molecular formula C25H32FN3O5S and a molecular weight of 505.61 g/mol. Its IUPAC name is tert-butyl 3-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]pyrrolidine-1-carboxylate
PubChem CID167076484
Molecular FormulaC25H32FN3O5S
Molecular Weight505.61 g/mol
Exact Mass505.20
IUPAC Nametert-butyl 3-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]pyrrolidine-1-carboxylate
SMILESCc1cccc(-c2cc(C)c(F)c(C(=O)NNS(=O)(=O)CC3CCN(C(=O)OC(C)(C)C)C3)c2)c1
InChIInChI=1S/C25H32FN3O5S/c1-16-7-6-8-19(11-16)20-12-17(2)22(26)21(13-20)23(30)27-28-35(32,33)15-18-9-10-29(14-18)24(31)34-25(3,4)5/h6-8,11-13,18,28H,9-10,14-15H2,1-5H3,(H,27,30)
InChIKeyIWPRSBBWHXIJQI-UHFFFAOYSA-N
XLogP3.93
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate
CID 134581174
Tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate
CID 167076712
2-fluoro-3-methyl-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide
CID 134581179
2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(pyrrolidin-3-ylmethylsulfonyl)benzohydrazide
CID 167076279
2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide
CID 167076281
2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide
CID 167076554
Tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azepane-1-carboxylate
CID 167076559
Ditert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperazine-1,4-dicarboxylate
CID 167076630
Tert-butyl 3-[1-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]ethyl]piperidine-1-carboxylate
CID 167076747
Tert-butyl 4-[2-[2-fluoro-4-(hydrazinecarbonyl)phenyl]ethylsulfonylamino]piperidine-1-carboxylate
CID 126507057
3-[[(2-Fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoyl]azetidine-1-carboxylic acid
CID 134564583
3-[[(2-Fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoyl]pyrrolidine-1-carboxylic acid
CID 134564716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]pyrrolidine-1-carboxylate (CID 167076484) is tert-butyl 3-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]pyrrolidine-1-carboxylate is Cc1cccc(-c2cc(C)c(F)c(C(=O)NNS(=O)(=O)CC3CCN(C(=O)OC(C)(C)C)C3)c2)c1.
What is the InChIKey of tert-butyl 3-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is IWPRSBBWHXIJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O5S/c1-16-7-6-8-19(11-16)20-12-17(2)22(26)21(13-20)23(30)27-28-35(32,33)15-18-9-10-29(14-18)24(31)34-25(3,4)5/h6-8,11-13,18,28H,9-10,14-15H2,1-5H3,(H,27,30).
What are the key properties of tert-butyl 3-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 505.61 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167076484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).