methyl N-[1-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylcarbamoyl]cyclopropyl]carbamate

C24H24BrClFN5O5S — CID 122595854

IUPACmethyl N-[1-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylcarbamoyl]cyclopropyl]carbamate
SMILESCOC(=O)NC1(C(=O)NCCCNS(=O)(=O)c2cc(-c3ncc(-c4ccc(Br)c(F)c4)[nH]3)ccc2Cl)CC1
InChIInChI=1S/C24H24BrClFN5O5S/c1-37-23(34)32-24(7-8-24)22(33)28-9-2-10-30-38(35,36)20-12-15(4-6-17(20)26)21-29-13-19(31-21)14-3-5-16(25)18(27)11-14/h3-6,11-13,30H,2,7-10H2,1H3,(H,28,33)(H,29,31)(H,32,34)
InChIKeyHEIQQRJEPAVISI-UHFFFAOYSA-N
MW628.91 g/mol
LogP3.97
Rot. Bonds10

About methyl N-[1-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylcarbamoyl]cyclopropyl]carbamate

methyl N-[1-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylcarbamoyl]cyclopropyl]carbamate (PubChem CID 122595854) has the molecular formula C24H24BrClFN5O5S and a molecular weight of 628.91 g/mol. Its IUPAC name is methyl N-[1-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylcarbamoyl]cyclopropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylcarbamoyl]cyclopropyl]carbamate
PubChem CID122595854
Molecular FormulaC24H24BrClFN5O5S
Molecular Weight628.91 g/mol
Exact Mass627.04
IUPAC Namemethyl N-[1-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylcarbamoyl]cyclopropyl]carbamate
SMILESCOC(=O)NC1(C(=O)NCCCNS(=O)(=O)c2cc(-c3ncc(-c4ccc(Br)c(F)c4)[nH]3)ccc2Cl)CC1
InChIInChI=1S/C24H24BrClFN5O5S/c1-37-23(34)32-24(7-8-24)22(33)28-9-2-10-30-38(35,36)20-12-15(4-6-17(20)26)21-29-13-19(31-21)14-3-5-16(25)18(27)11-14/h3-6,11-13,30H,2,7-10H2,1H3,(H,28,33)(H,29,31)(H,32,34)
InChIKeyHEIQQRJEPAVISI-UHFFFAOYSA-N
XLogP3.97
TPSA142.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.91
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylcarbamoyl]cyclopropyl]carbamate?
The IUPAC name of methyl N-[1-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylcarbamoyl]cyclopropyl]carbamate (CID 122595854) is methyl N-[1-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylcarbamoyl]cyclopropyl]carbamate.
What is the SMILES notation for methyl N-[1-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylcarbamoyl]cyclopropyl]carbamate?
The canonical SMILES for methyl N-[1-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylcarbamoyl]cyclopropyl]carbamate is COC(=O)NC1(C(=O)NCCCNS(=O)(=O)c2cc(-c3ncc(-c4ccc(Br)c(F)c4)[nH]3)ccc2Cl)CC1.
What is the InChIKey of methyl N-[1-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylcarbamoyl]cyclopropyl]carbamate?
The InChIKey is HEIQQRJEPAVISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrClFN5O5S/c1-37-23(34)32-24(7-8-24)22(33)28-9-2-10-30-38(35,36)20-12-15(4-6-17(20)26)21-29-13-19(31-21)14-3-5-16(25)18(27)11-14/h3-6,11-13,30H,2,7-10H2,1H3,(H,28,33)(H,29,31)(H,32,34).
What are the key properties of methyl N-[1-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylcarbamoyl]cyclopropyl]carbamate?
methyl N-[1-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylcarbamoyl]cyclopropyl]carbamate has a molecular weight of 628.91 g/mol, XLogP of 3.97, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[3-[[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylamino]propylcarbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 122595854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).