5-butanoyl-N-[3-chloro-5-(methanesulfonamido)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide

C21H21ClN4O4S — CID 172540647

IUPAC5-butanoyl-N-[3-chloro-5-(methanesulfonamido)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide
SMILESCCCC(=O)c1cc(C(=O)Nc2cc(Cl)cc(NS(C)(=O)=O)c2)cn1-c1ccccn1
InChIInChI=1S/C21H21ClN4O4S/c1-3-6-19(27)18-9-14(13-26(18)20-7-4-5-8-23-20)21(28)24-16-10-15(22)11-17(12-16)25-31(2,29)30/h4-5,7-13,25H,3,6H2,1-2H3,(H,24,28)
InChIKeyLFFXTYXVTLCUJF-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.13
Rot. Bonds8

About 5-butanoyl-N-[3-chloro-5-(methanesulfonamido)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide

5-butanoyl-N-[3-chloro-5-(methanesulfonamido)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide (PubChem CID 172540647) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is 5-butanoyl-N-[3-chloro-5-(methanesulfonamido)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-butanoyl-N-[3-chloro-5-(methanesulfonamido)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide
PubChem CID172540647
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name5-butanoyl-N-[3-chloro-5-(methanesulfonamido)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide
SMILESCCCC(=O)c1cc(C(=O)Nc2cc(Cl)cc(NS(C)(=O)=O)c2)cn1-c1ccccn1
InChIInChI=1S/C21H21ClN4O4S/c1-3-6-19(27)18-9-14(13-26(18)20-7-4-5-8-23-20)21(28)24-16-10-15(22)11-17(12-16)25-31(2,29)30/h4-5,7-13,25H,3,6H2,1-2H3,(H,24,28)
InChIKeyLFFXTYXVTLCUJF-UHFFFAOYSA-N
XLogP4.13
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-butanoyl-N-[3-chloro-5-(methanesulfonamido)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide?
The IUPAC name of 5-butanoyl-N-[3-chloro-5-(methanesulfonamido)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide (CID 172540647) is 5-butanoyl-N-[3-chloro-5-(methanesulfonamido)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 5-butanoyl-N-[3-chloro-5-(methanesulfonamido)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 5-butanoyl-N-[3-chloro-5-(methanesulfonamido)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide is CCCC(=O)c1cc(C(=O)Nc2cc(Cl)cc(NS(C)(=O)=O)c2)cn1-c1ccccn1.
What is the InChIKey of 5-butanoyl-N-[3-chloro-5-(methanesulfonamido)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide?
The InChIKey is LFFXTYXVTLCUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-3-6-19(27)18-9-14(13-26(18)20-7-4-5-8-23-20)21(28)24-16-10-15(22)11-17(12-16)25-31(2,29)30/h4-5,7-13,25H,3,6H2,1-2H3,(H,24,28).
What are the key properties of 5-butanoyl-N-[3-chloro-5-(methanesulfonamido)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide?
5-butanoyl-N-[3-chloro-5-(methanesulfonamido)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide has a molecular weight of 460.94 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butanoyl-N-[3-chloro-5-(methanesulfonamido)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 172540647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).