3-(5-chloro-2-fluorophenyl)-5-[3-(methanesulfonamido)propyl]-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide

C23H27ClFN3O3S — CID 10367860

IUPAC3-(5-chloro-2-fluorophenyl)-5-[3-(methanesulfonamido)propyl]-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN(C)C(=O)N1CC(c2cc(Cl)ccc2F)=CC1(CCCNS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C23H27ClFN3O3S/c1-27(2)22(29)28-16-17(20-14-19(24)10-11-21(20)25)15-23(28,18-8-5-4-6-9-18)12-7-13-26-32(3,30)31/h4-6,8-11,14-15,26H,7,12-13,16H2,1-3H3
InChIKeyHMLBXUWEQRPNKV-UHFFFAOYSA-N
MW480.01 g/mol
LogP4.08
Rot. Bonds7

About 3-(5-chloro-2-fluorophenyl)-5-[3-(methanesulfonamido)propyl]-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide

3-(5-chloro-2-fluorophenyl)-5-[3-(methanesulfonamido)propyl]-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 10367860) has the molecular formula C23H27ClFN3O3S and a molecular weight of 480.01 g/mol. Its IUPAC name is 3-(5-chloro-2-fluorophenyl)-5-[3-(methanesulfonamido)propyl]-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2-fluorophenyl)-5-[3-(methanesulfonamido)propyl]-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
PubChem CID10367860
Molecular FormulaC23H27ClFN3O3S
Molecular Weight480.01 g/mol
Exact Mass479.14
IUPAC Name3-(5-chloro-2-fluorophenyl)-5-[3-(methanesulfonamido)propyl]-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN(C)C(=O)N1CC(c2cc(Cl)ccc2F)=CC1(CCCNS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C23H27ClFN3O3S/c1-27(2)22(29)28-16-17(20-14-19(24)10-11-21(20)25)15-23(28,18-8-5-4-6-9-18)12-7-13-26-32(3,30)31/h4-6,8-11,14-15,26H,7,12-13,16H2,1-3H3
InChIKeyHMLBXUWEQRPNKV-UHFFFAOYSA-N
XLogP4.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(5-chloro-2-fluorophenyl)-5-[3-(methanesulfonamido)propyl]-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
The IUPAC name of 3-(5-chloro-2-fluorophenyl)-5-[3-(methanesulfonamido)propyl]-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide (CID 10367860) is 3-(5-chloro-2-fluorophenyl)-5-[3-(methanesulfonamido)propyl]-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for 3-(5-chloro-2-fluorophenyl)-5-[3-(methanesulfonamido)propyl]-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
The canonical SMILES for 3-(5-chloro-2-fluorophenyl)-5-[3-(methanesulfonamido)propyl]-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide is CN(C)C(=O)N1CC(c2cc(Cl)ccc2F)=CC1(CCCNS(C)(=O)=O)c1ccccc1.
What is the InChIKey of 3-(5-chloro-2-fluorophenyl)-5-[3-(methanesulfonamido)propyl]-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
The InChIKey is HMLBXUWEQRPNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O3S/c1-27(2)22(29)28-16-17(20-14-19(24)10-11-21(20)25)15-23(28,18-8-5-4-6-9-18)12-7-13-26-32(3,30)31/h4-6,8-11,14-15,26H,7,12-13,16H2,1-3H3.
What are the key properties of 3-(5-chloro-2-fluorophenyl)-5-[3-(methanesulfonamido)propyl]-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
3-(5-chloro-2-fluorophenyl)-5-[3-(methanesulfonamido)propyl]-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 480.01 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluorophenyl)-5-[3-(methanesulfonamido)propyl]-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 10367860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).