N-[2-chloro-5-(methanesulfonamido)phenyl]-3-(1,3-dioctyl-2-oxo-5-phenylimidazol-4-yl)-3-oxo-2-pyridin-2-yloxypropanamide

C40H52ClN5O6S — CID 23383004

IUPACN-[2-chloro-5-(methanesulfonamido)phenyl]-3-(1,3-dioctyl-2-oxo-5-phenylimidazol-4-yl)-3-oxo-2-pyridin-2-yloxypropanamide
SMILESCCCCCCCCn1c(C(=O)C(Oc2ccccn2)C(=O)Nc2cc(NS(C)(=O)=O)ccc2Cl)c(-c2ccccc2)n(CCCCCCCC)c1=O
InChIInChI=1S/C40H52ClN5O6S/c1-4-6-8-10-12-19-27-45-35(30-21-15-14-16-22-30)36(46(40(45)49)28-20-13-11-9-7-5-2)37(47)38(52-34-23-17-18-26-42-34)39(48)43-33-29-31(24-25-32(33)41)44-53(3,50)51/h14-18,21-26,29,38,44H,4-13,19-20,27-28H2,1-3H3,(H,43,48)
InChIKeyOUKBMWUYGIKBHN-UHFFFAOYSA-N
MW766.41 g/mol
LogP8.73
Rot. Bonds23

About N-[2-chloro-5-(methanesulfonamido)phenyl]-3-(1,3-dioctyl-2-oxo-5-phenylimidazol-4-yl)-3-oxo-2-pyridin-2-yloxypropanamide

N-[2-chloro-5-(methanesulfonamido)phenyl]-3-(1,3-dioctyl-2-oxo-5-phenylimidazol-4-yl)-3-oxo-2-pyridin-2-yloxypropanamide (PubChem CID 23383004) has the molecular formula C40H52ClN5O6S and a molecular weight of 766.41 g/mol. Its IUPAC name is N-[2-chloro-5-(methanesulfonamido)phenyl]-3-(1,3-dioctyl-2-oxo-5-phenylimidazol-4-yl)-3-oxo-2-pyridin-2-yloxypropanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(methanesulfonamido)phenyl]-3-(1,3-dioctyl-2-oxo-5-phenylimidazol-4-yl)-3-oxo-2-pyridin-2-yloxypropanamide
PubChem CID23383004
Molecular FormulaC40H52ClN5O6S
Molecular Weight766.41 g/mol
Exact Mass765.33
IUPAC NameN-[2-chloro-5-(methanesulfonamido)phenyl]-3-(1,3-dioctyl-2-oxo-5-phenylimidazol-4-yl)-3-oxo-2-pyridin-2-yloxypropanamide
SMILESCCCCCCCCn1c(C(=O)C(Oc2ccccn2)C(=O)Nc2cc(NS(C)(=O)=O)ccc2Cl)c(-c2ccccc2)n(CCCCCCCC)c1=O
InChIInChI=1S/C40H52ClN5O6S/c1-4-6-8-10-12-19-27-45-35(30-21-15-14-16-22-30)36(46(40(45)49)28-20-13-11-9-7-5-2)37(47)38(52-34-23-17-18-26-42-34)39(48)43-33-29-31(24-25-32(33)41)44-53(3,50)51/h14-18,21-26,29,38,44H,4-13,19-20,27-28H2,1-3H3,(H,43,48)
InChIKeyOUKBMWUYGIKBHN-UHFFFAOYSA-N
XLogP8.73
TPSA141.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.41
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(methanesulfonamido)phenyl]-3-(1,3-dioctyl-2-oxo-5-phenylimidazol-4-yl)-3-oxo-2-pyridin-2-yloxypropanamide?
The IUPAC name of N-[2-chloro-5-(methanesulfonamido)phenyl]-3-(1,3-dioctyl-2-oxo-5-phenylimidazol-4-yl)-3-oxo-2-pyridin-2-yloxypropanamide (CID 23383004) is N-[2-chloro-5-(methanesulfonamido)phenyl]-3-(1,3-dioctyl-2-oxo-5-phenylimidazol-4-yl)-3-oxo-2-pyridin-2-yloxypropanamide.
What is the SMILES notation for N-[2-chloro-5-(methanesulfonamido)phenyl]-3-(1,3-dioctyl-2-oxo-5-phenylimidazol-4-yl)-3-oxo-2-pyridin-2-yloxypropanamide?
The canonical SMILES for N-[2-chloro-5-(methanesulfonamido)phenyl]-3-(1,3-dioctyl-2-oxo-5-phenylimidazol-4-yl)-3-oxo-2-pyridin-2-yloxypropanamide is CCCCCCCCn1c(C(=O)C(Oc2ccccn2)C(=O)Nc2cc(NS(C)(=O)=O)ccc2Cl)c(-c2ccccc2)n(CCCCCCCC)c1=O.
What is the InChIKey of N-[2-chloro-5-(methanesulfonamido)phenyl]-3-(1,3-dioctyl-2-oxo-5-phenylimidazol-4-yl)-3-oxo-2-pyridin-2-yloxypropanamide?
The InChIKey is OUKBMWUYGIKBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52ClN5O6S/c1-4-6-8-10-12-19-27-45-35(30-21-15-14-16-22-30)36(46(40(45)49)28-20-13-11-9-7-5-2)37(47)38(52-34-23-17-18-26-42-34)39(48)43-33-29-31(24-25-32(33)41)44-53(3,50)51/h14-18,21-26,29,38,44H,4-13,19-20,27-28H2,1-3H3,(H,43,48).
What are the key properties of N-[2-chloro-5-(methanesulfonamido)phenyl]-3-(1,3-dioctyl-2-oxo-5-phenylimidazol-4-yl)-3-oxo-2-pyridin-2-yloxypropanamide?
N-[2-chloro-5-(methanesulfonamido)phenyl]-3-(1,3-dioctyl-2-oxo-5-phenylimidazol-4-yl)-3-oxo-2-pyridin-2-yloxypropanamide has a molecular weight of 766.41 g/mol, XLogP of 8.73, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(methanesulfonamido)phenyl]-3-(1,3-dioctyl-2-oxo-5-phenylimidazol-4-yl)-3-oxo-2-pyridin-2-yloxypropanamide is sourced from PubChem (CID 23383004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).