tert-butyl N-[3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]cyclopentyl]carbamate

C24H29ClFN3O5S — CID 167076746

IUPACtert-butyl N-[3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]cyclopentyl]carbamate
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C3CCC(NC(=O)OC(C)(C)C)C3)c2)c1
InChIInChI=1S/C24H29ClFN3O5S/c1-14-6-5-7-15(10-14)16-11-19(21(26)20(25)12-16)22(30)28-29-35(32,33)18-9-8-17(13-18)27-23(31)34-24(2,3)4/h5-7,10-12,17-18,29H,8-9,13H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyDCUPYJIVULKNTL-UHFFFAOYSA-N
MW526.03 g/mol
LogP4.46
Rot. Bonds6

About tert-butyl N-[3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]cyclopentyl]carbamate

tert-butyl N-[3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]cyclopentyl]carbamate (PubChem CID 167076746) has the molecular formula C24H29ClFN3O5S and a molecular weight of 526.03 g/mol. Its IUPAC name is tert-butyl N-[3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]cyclopentyl]carbamate
PubChem CID167076746
Molecular FormulaC24H29ClFN3O5S
Molecular Weight526.03 g/mol
Exact Mass525.15
IUPAC Nametert-butyl N-[3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]cyclopentyl]carbamate
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C3CCC(NC(=O)OC(C)(C)C)C3)c2)c1
InChIInChI=1S/C24H29ClFN3O5S/c1-14-6-5-7-15(10-14)16-11-19(21(26)20(25)12-16)22(30)28-29-35(32,33)18-9-8-17(13-18)27-23(31)34-24(2,3)4/h5-7,10-12,17-18,29H,8-9,13H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyDCUPYJIVULKNTL-UHFFFAOYSA-N
XLogP4.46
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.03
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]cyclopentyl]carbamate (CID 167076746) is tert-butyl N-[3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]cyclopentyl]carbamate is Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C3CCC(NC(=O)OC(C)(C)C)C3)c2)c1.
What is the InChIKey of tert-butyl N-[3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]cyclopentyl]carbamate?
The InChIKey is DCUPYJIVULKNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O5S/c1-14-6-5-7-15(10-14)16-11-19(21(26)20(25)12-16)22(30)28-29-35(32,33)18-9-8-17(13-18)27-23(31)34-24(2,3)4/h5-7,10-12,17-18,29H,8-9,13H2,1-4H3,(H,27,31)(H,28,30).
What are the key properties of tert-butyl N-[3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]cyclopentyl]carbamate?
tert-butyl N-[3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]cyclopentyl]carbamate has a molecular weight of 526.03 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]cyclopentyl]carbamate is sourced from PubChem (CID 167076746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).