tert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate

C25H32FN3O5S — CID 134581174

IUPACtert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate
SMILESCc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)CC2CCCN(C(=O)OC(C)(C)C)C2)c1F
InChIInChI=1S/C25H32FN3O5S/c1-17-13-20(19-10-6-5-7-11-19)14-21(22(17)26)23(30)27-28-35(32,33)16-18-9-8-12-29(15-18)24(31)34-25(2,3)4/h5-7,10-11,13-14,18,28H,8-9,12,15-16H2,1-4H3,(H,27,30)
InChIKeyCZOIPQLIMUPOHR-UHFFFAOYSA-N
MW505.61 g/mol
LogP4.01
Rot. Bonds6

About tert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate

tert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate (PubChem CID 134581174) 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-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate
PubChem CID134581174
Molecular FormulaC25H32FN3O5S
Molecular Weight505.61 g/mol
Exact Mass505.20
IUPAC Nametert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate
SMILESCc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)CC2CCCN(C(=O)OC(C)(C)C)C2)c1F
InChIInChI=1S/C25H32FN3O5S/c1-17-13-20(19-10-6-5-7-11-19)14-21(22(17)26)23(30)27-28-35(32,33)16-18-9-8-12-29(15-18)24(31)34-25(2,3)4/h5-7,10-11,13-14,18,28H,8-9,12,15-16H2,1-4H3,(H,27,30)
InChIKeyCZOIPQLIMUPOHR-UHFFFAOYSA-N
XLogP4.01
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 ≤ 54.01
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 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate
CID 167076553
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
Tert-butyl 3-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]pyrrolidine-1-carboxylate
CID 167076484
3-chloro-N'-[(1-ethylpiperidin-3-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide
CID 167076492
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
3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(1-methylpiperidin-3-yl)methylsulfonyl]benzohydrazide
CID 167076711
Tert-butyl 3-[1-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]ethyl]piperidine-1-carboxylate
CID 167076747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate (CID 134581174) is tert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate is Cc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)CC2CCCN(C(=O)OC(C)(C)C)C2)c1F.
What is the InChIKey of tert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate?
The InChIKey is CZOIPQLIMUPOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O5S/c1-17-13-20(19-10-6-5-7-11-19)14-21(22(17)26)23(30)27-28-35(32,33)16-18-9-8-12-29(15-18)24(31)34-25(2,3)4/h5-7,10-11,13-14,18,28H,8-9,12,15-16H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate?
tert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate has a molecular weight of 505.61 g/mol, XLogP of 4.01, 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-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 134581174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).