tert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate

C24H29ClFN3O6S — CID 167076553

IUPACtert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CN(C(=O)OC(C)(C)C)CCO3)c2)c1
InChIInChI=1S/C24H29ClFN3O6S/c1-15-6-5-7-16(10-15)17-11-19(21(26)20(25)12-17)22(30)27-28-36(32,33)14-18-13-29(8-9-34-18)23(31)35-24(2,3)4/h5-7,10-12,18,28H,8-9,13-14H2,1-4H3,(H,27,30)
InChIKeyVUFASJBTEDQXQK-UHFFFAOYSA-N
MW542.03 g/mol
LogP3.65
Rot. Bonds6

About tert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate

tert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate (PubChem CID 167076553) has the molecular formula C24H29ClFN3O6S and a molecular weight of 542.03 g/mol. Its IUPAC name is tert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate
PubChem CID167076553
Molecular FormulaC24H29ClFN3O6S
Molecular Weight542.03 g/mol
Exact Mass541.14
IUPAC Nametert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CN(C(=O)OC(C)(C)C)CCO3)c2)c1
InChIInChI=1S/C24H29ClFN3O6S/c1-15-6-5-7-16(10-15)17-11-19(21(26)20(25)12-17)22(30)27-28-36(32,33)14-18-13-29(8-9-34-18)23(31)35-24(2,3)4/h5-7,10-12,18,28H,8-9,13-14H2,1-4H3,(H,27,30)
InChIKeyVUFASJBTEDQXQK-UHFFFAOYSA-N
XLogP3.65
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.03
LogP ≤ 53.65
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
3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide
CID 167076488
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
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-5-(3-methylphenyl)-N'-(morpholin-2-ylmethylsulfonyl)benzohydrazide
CID 167076487
3-chloro-N'-[(1-ethylpiperidin-3-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide
CID 167076492
3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(1-methylpiperazin-2-yl)methylsulfonyl]benzohydrazide
CID 167076557
Tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azepane-1-carboxylate
CID 167076559

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate (CID 167076553) is tert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate is Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CN(C(=O)OC(C)(C)C)CCO3)c2)c1.
What is the InChIKey of tert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate?
The InChIKey is VUFASJBTEDQXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O6S/c1-15-6-5-7-16(10-15)17-11-19(21(26)20(25)12-17)22(30)27-28-36(32,33)14-18-13-29(8-9-34-18)23(31)35-24(2,3)4/h5-7,10-12,18,28H,8-9,13-14H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate?
tert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate has a molecular weight of 542.03 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]morpholine-4-carboxylate is sourced from PubChem (CID 167076553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).