N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(methanesulfonamido)-3-oxopropyl]-5-oxo-2H-pyrrole-3-carboxamide

C18H21Cl2N3O6S — CID 90315018

IUPACN-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(methanesulfonamido)-3-oxopropyl]-5-oxo-2H-pyrrole-3-carboxamide
SMILESCS(=O)(=O)NC(=O)CCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIInChI=1S/C18H21Cl2N3O6S/c1-30(28,29)22-15(24)6-8-23-10-12(16(25)18(23)27)17(26)21-7-2-3-11-4-5-13(19)14(20)9-11/h4-5,9,25H,2-3,6-8,10H2,1H3,(H,21,26)(H,22,24)
InChIKeyMINNVSZMKGTHNY-UHFFFAOYSA-N
MW478.35 g/mol
LogP1.16
Rot. Bonds9

About N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(methanesulfonamido)-3-oxopropyl]-5-oxo-2H-pyrrole-3-carboxamide

N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(methanesulfonamido)-3-oxopropyl]-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 90315018) has the molecular formula C18H21Cl2N3O6S and a molecular weight of 478.35 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(methanesulfonamido)-3-oxopropyl]-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(methanesulfonamido)-3-oxopropyl]-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID90315018
Molecular FormulaC18H21Cl2N3O6S
Molecular Weight478.35 g/mol
Exact Mass477.05
IUPAC NameN-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(methanesulfonamido)-3-oxopropyl]-5-oxo-2H-pyrrole-3-carboxamide
SMILESCS(=O)(=O)NC(=O)CCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIInChI=1S/C18H21Cl2N3O6S/c1-30(28,29)22-15(24)6-8-23-10-12(16(25)18(23)27)17(26)21-7-2-3-11-4-5-13(19)14(20)9-11/h4-5,9,25H,2-3,6-8,10H2,1H3,(H,21,26)(H,22,24)
InChIKeyMINNVSZMKGTHNY-UHFFFAOYSA-N
XLogP1.16
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 51.16
H-Bond Donors ≤ 53
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 N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(methanesulfonamido)-3-oxopropyl]-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(methanesulfonamido)-3-oxopropyl]-5-oxo-2H-pyrrole-3-carboxamide (CID 90315018) is N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(methanesulfonamido)-3-oxopropyl]-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(methanesulfonamido)-3-oxopropyl]-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(methanesulfonamido)-3-oxopropyl]-5-oxo-2H-pyrrole-3-carboxamide is CS(=O)(=O)NC(=O)CCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C1=O.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(methanesulfonamido)-3-oxopropyl]-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is MINNVSZMKGTHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O6S/c1-30(28,29)22-15(24)6-8-23-10-12(16(25)18(23)27)17(26)21-7-2-3-11-4-5-13(19)14(20)9-11/h4-5,9,25H,2-3,6-8,10H2,1H3,(H,21,26)(H,22,24).
What are the key properties of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(methanesulfonamido)-3-oxopropyl]-5-oxo-2H-pyrrole-3-carboxamide?
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(methanesulfonamido)-3-oxopropyl]-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 478.35 g/mol, XLogP of 1.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[3-(methanesulfonamido)-3-oxopropyl]-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 90315018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).