4-(2,5-dimethylpyrrol-1-yl)-N-[2-(methanesulfonamido)ethyl]benzamide

C16H21N3O3S — CID 36908727

IUPAC4-(2,5-dimethylpyrrol-1-yl)-N-[2-(methanesulfonamido)ethyl]benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)NCCNS(C)(=O)=O)cc1
InChIInChI=1S/C16H21N3O3S/c1-12-4-5-13(2)19(12)15-8-6-14(7-9-15)16(20)17-10-11-18-23(3,21)22/h4-9,18H,10-11H2,1-3H3,(H,17,20)
InChIKeyKSDVFSZPRIXHLF-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.37
Rot. Bonds6

About 4-(2,5-dimethylpyrrol-1-yl)-N-[2-(methanesulfonamido)ethyl]benzamide

4-(2,5-dimethylpyrrol-1-yl)-N-[2-(methanesulfonamido)ethyl]benzamide (PubChem CID 36908727) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-N-[2-(methanesulfonamido)ethyl]benzamide.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)-N-[2-(methanesulfonamido)ethyl]benzamide
PubChem CID36908727
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-N-[2-(methanesulfonamido)ethyl]benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)NCCNS(C)(=O)=O)cc1
InChIInChI=1S/C16H21N3O3S/c1-12-4-5-13(2)19(12)15-8-6-14(7-9-15)16(20)17-10-11-18-23(3,21)22/h4-9,18H,10-11H2,1-3H3,(H,17,20)
InChIKeyKSDVFSZPRIXHLF-UHFFFAOYSA-N
XLogP1.37
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dimethylpyrrol-1-yl)-N-(2-methoxyethyl)benzamide
CID 30281157
4-ethoxy-N-[2-(methanesulfonamido)ethyl]benzamide
CID 108572051
N-[2-(methanesulfonamido)ethyl]-4-nitrobenzamide
CID 40718557
4-(2,5-dimethylpyrrol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 2576736
4-(2,5-dimethylpyrrol-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 41337865
4-(2,5-dimethylpyrrol-1-yl)-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]benzamide
CID 33306976
4-(ethylamino)-N-[2-(methanesulfonamido)ethyl]-3-methylbenzamide
CID 63210748
3-amino-4-bromo-N-[2-(methanesulfonamido)ethyl]benzamide
CID 61094438
4-(2,5-dimethylpyrrol-1-yl)-N-propan-2-ylbenzamide
CID 41360035
bis[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone
CID 146425021
N-[2-(chloromethylsulfonylamino)ethyl]-4-methylbenzamide
CID 63663947
N-[2-(methanesulfonamido)ethyl]-1H-indole-6-carboxamide
CID 55028268

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[2-(methanesulfonamido)ethyl]benzamide?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[2-(methanesulfonamido)ethyl]benzamide (CID 36908727) is 4-(2,5-dimethylpyrrol-1-yl)-N-[2-(methanesulfonamido)ethyl]benzamide.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-N-[2-(methanesulfonamido)ethyl]benzamide?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-N-[2-(methanesulfonamido)ethyl]benzamide is Cc1ccc(C)n1-c1ccc(C(=O)NCCNS(C)(=O)=O)cc1.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-N-[2-(methanesulfonamido)ethyl]benzamide?
The InChIKey is KSDVFSZPRIXHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-12-4-5-13(2)19(12)15-8-6-14(7-9-15)16(20)17-10-11-18-23(3,21)22/h4-9,18H,10-11H2,1-3H3,(H,17,20).
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-N-[2-(methanesulfonamido)ethyl]benzamide?
4-(2,5-dimethylpyrrol-1-yl)-N-[2-(methanesulfonamido)ethyl]benzamide has a molecular weight of 335.43 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrrol-1-yl)-N-[2-(methanesulfonamido)ethyl]benzamide is sourced from PubChem (CID 36908727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).