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

C26H33ClFN3O5S — CID 167076559

IUPACtert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azepane-1-carboxylate
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCCCN(C(=O)OC(C)(C)C)C3)c2)c1
InChIInChI=1S/C26H33ClFN3O5S/c1-17-8-7-10-19(12-17)20-13-21(23(28)22(27)14-20)24(32)29-30-37(34,35)16-18-9-5-6-11-31(15-18)25(33)36-26(2,3)4/h7-8,10,12-14,18,30H,5-6,9,11,15-16H2,1-4H3,(H,29,32)
InChIKeyWHACWTWCWNHGND-UHFFFAOYSA-N
MW554.08 g/mol
LogP5.06
Rot. Bonds6

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

tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azepane-1-carboxylate (PubChem CID 167076559) has the molecular formula C26H33ClFN3O5S and a molecular weight of 554.08 g/mol. Its IUPAC name is tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azepane-1-carboxylate
PubChem CID167076559
Molecular FormulaC26H33ClFN3O5S
Molecular Weight554.08 g/mol
Exact Mass553.18
IUPAC Nametert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azepane-1-carboxylate
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCCCN(C(=O)OC(C)(C)C)C3)c2)c1
InChIInChI=1S/C26H33ClFN3O5S/c1-17-8-7-10-19(12-17)20-13-21(23(28)22(27)14-20)24(32)29-30-37(34,35)16-18-9-5-6-11-31(15-18)25(33)36-26(2,3)4/h7-8,10,12-14,18,30H,5-6,9,11,15-16H2,1-4H3,(H,29,32)
InChIKeyWHACWTWCWNHGND-UHFFFAOYSA-N
XLogP5.06
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 ≤ 55.06
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
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
Tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate
CID 167076712
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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azepane-1-carboxylate (CID 167076559) is tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azepane-1-carboxylate is Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCCCN(C(=O)OC(C)(C)C)C3)c2)c1.
What is the InChIKey of tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azepane-1-carboxylate?
The InChIKey is WHACWTWCWNHGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN3O5S/c1-17-8-7-10-19(12-17)20-13-21(23(28)22(27)14-20)24(32)29-30-37(34,35)16-18-9-5-6-11-31(15-18)25(33)36-26(2,3)4/h7-8,10,12-14,18,30H,5-6,9,11,15-16H2,1-4H3,(H,29,32).
What are the key properties of tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azepane-1-carboxylate?
tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azepane-1-carboxylate has a molecular weight of 554.08 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azepane-1-carboxylate is sourced from PubChem (CID 167076559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).