tert-butyl 2-[[[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate

C24H29F2N3O6S — CID 134580954

IUPACtert-butyl 2-[[[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate
SMILESCc1cc(-c2cccc(F)c2)cc(C(=O)NNS(=O)(=O)CC2CN(C(=O)OC(C)(C)C)CCO2)c1F
InChIInChI=1S/C24H29F2N3O6S/c1-15-10-17(16-6-5-7-18(25)11-16)12-20(21(15)26)22(30)27-28-36(32,33)14-19-13-29(8-9-34-19)23(31)35-24(2,3)4/h5-7,10-12,19,28H,8-9,13-14H2,1-4H3,(H,27,30)
InChIKeyZJCDKMXZLHPFPS-UHFFFAOYSA-N
MW525.57 g/mol
LogP3.14
Rot. Bonds6

About tert-butyl 2-[[[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate

tert-butyl 2-[[[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate (PubChem CID 134580954) has the molecular formula C24H29F2N3O6S and a molecular weight of 525.57 g/mol. Its IUPAC name is tert-butyl 2-[[[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate
PubChem CID134580954
Molecular FormulaC24H29F2N3O6S
Molecular Weight525.57 g/mol
Exact Mass525.17
IUPAC Nametert-butyl 2-[[[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate
SMILESCc1cc(-c2cccc(F)c2)cc(C(=O)NNS(=O)(=O)CC2CN(C(=O)OC(C)(C)C)CCO2)c1F
InChIInChI=1S/C24H29F2N3O6S/c1-15-10-17(16-6-5-7-18(25)11-16)12-20(21(15)26)22(30)27-28-36(32,33)14-19-13-29(8-9-34-19)23(31)35-24(2,3)4/h5-7,10-12,19,28H,8-9,13-14H2,1-4H3,(H,27,30)
InChIKeyZJCDKMXZLHPFPS-UHFFFAOYSA-N
XLogP3.14
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate
CID 167076553
3-chloro-2-fluoro-N'-[(4-methylmorpholin-2-yl)methylsulfonyl]-5-(3-methylphenyl)benzohydrazide
CID 167076629
Tert-butyl 3-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]pyrrolidine-1-carboxylate
CID 167076484
3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(morpholin-2-ylmethylsulfonyl)benzohydrazide
CID 167076487
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
Tert-butyl 4-[[(2-fluoro-3-methyl-5-phenylbenzoyl)amino]sulfamoylmethyl]piperidine-1-carboxylate
CID 134580933
2-fluoro-3-methyl-N'-(morpholin-2-ylmethylsulfonyl)-5-phenylbenzohydrazide
CID 134580951
N'-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methylsulfonyl]-2-fluoro-5-(3-fluorophenyl)-3-methylbenzohydrazide
CID 134580953

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate (CID 134580954) is tert-butyl 2-[[[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate is Cc1cc(-c2cccc(F)c2)cc(C(=O)NNS(=O)(=O)CC2CN(C(=O)OC(C)(C)C)CCO2)c1F.
What is the InChIKey of tert-butyl 2-[[[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate?
The InChIKey is ZJCDKMXZLHPFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O6S/c1-15-10-17(16-6-5-7-18(25)11-16)12-20(21(15)26)22(30)27-28-36(32,33)14-19-13-29(8-9-34-19)23(31)35-24(2,3)4/h5-7,10-12,19,28H,8-9,13-14H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl 2-[[[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate?
tert-butyl 2-[[[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate has a molecular weight of 525.57 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[2-fluoro-5-(3-fluorophenyl)-3-methylbenzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate is sourced from PubChem (CID 134580954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).