tert-butyl 3-[1-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]ethyl]piperidine-1-carboxylate

C26H33ClFN3O5S — CID 167076747

IUPACtert-butyl 3-[1-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]ethyl]piperidine-1-carboxylate
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C(C)C3CCCN(C(=O)OC(C)(C)C)C3)c2)c1
InChIInChI=1S/C26H33ClFN3O5S/c1-16-8-6-9-18(12-16)20-13-21(23(28)22(27)14-20)24(32)29-30-37(34,35)17(2)19-10-7-11-31(15-19)25(33)36-26(3,4)5/h6,8-9,12-14,17,19,30H,7,10-11,15H2,1-5H3,(H,29,32)
InChIKeyUTBPZCHZNKNUII-UHFFFAOYSA-N
MW554.08 g/mol
LogP5.05
Rot. Bonds6

About tert-butyl 3-[1-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]ethyl]piperidine-1-carboxylate

tert-butyl 3-[1-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]ethyl]piperidine-1-carboxylate (PubChem CID 167076747) has the molecular formula C26H33ClFN3O5S and a molecular weight of 554.08 g/mol. Its IUPAC name is tert-butyl 3-[1-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]ethyl]piperidine-1-carboxylate
PubChem CID167076747
Molecular FormulaC26H33ClFN3O5S
Molecular Weight554.08 g/mol
Exact Mass553.18
IUPAC Nametert-butyl 3-[1-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]ethyl]piperidine-1-carboxylate
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C(C)C3CCCN(C(=O)OC(C)(C)C)C3)c2)c1
InChIInChI=1S/C26H33ClFN3O5S/c1-16-8-6-9-18(12-16)20-13-21(23(28)22(27)14-20)24(32)29-30-37(34,35)17(2)19-10-7-11-31(15-19)25(33)36-26(3,4)5/h6,8-9,12-14,17,19,30H,7,10-11,15H2,1-5H3,(H,29,32)
InChIKeyUTBPZCHZNKNUII-UHFFFAOYSA-N
XLogP5.05
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.08
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[1-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]ethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 3-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate
CID 134581174
3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide
CID 167076488
Tert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate
CID 167076553
N'-(azepan-3-ylmethylsulfonyl)-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide
CID 167076556
3-chloro-2-fluoro-N'-[(4-methylmorpholin-2-yl)methylsulfonyl]-5-(3-methylphenyl)benzohydrazide
CID 167076629
3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(piperazin-2-ylmethylsulfonyl)benzohydrazide
CID 167076631
Tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate
CID 167076712
3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(4-methylpiperazin-2-yl)methylsulfonyl]benzohydrazide
CID 167076714
tert-butyl N-[3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]cyclopentyl]carbamate
CID 167076746
3-chloro-2-fluoro-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide
CID 134581053
N'-[3-[benzyl(methyl)amino]propylsulfonyl]-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide
CID 167076280
3-chloro-2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide
CID 167076283

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]ethyl]piperidine-1-carboxylate (CID 167076747) is tert-butyl 3-[1-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]ethyl]piperidine-1-carboxylate is Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C(C)C3CCCN(C(=O)OC(C)(C)C)C3)c2)c1.
What is the InChIKey of tert-butyl 3-[1-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]ethyl]piperidine-1-carboxylate?
The InChIKey is UTBPZCHZNKNUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN3O5S/c1-16-8-6-9-18(12-16)20-13-21(23(28)22(27)14-20)24(32)29-30-37(34,35)17(2)19-10-7-11-31(15-19)25(33)36-26(3,4)5/h6,8-9,12-14,17,19,30H,7,10-11,15H2,1-5H3,(H,29,32).
What are the key properties of tert-butyl 3-[1-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]ethyl]piperidine-1-carboxylate?
tert-butyl 3-[1-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]ethyl]piperidine-1-carboxylate has a molecular weight of 554.08 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167076747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).