4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]benzenesulfonyl chloride

C16H19ClN2O4S — CID 53426545

IUPAC4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]benzenesulfonyl chloride
SMILESCCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)Cl)cc2)C1=O
InChIInChI=1S/C16H19ClN2O4S/c1-3-14-11(2)10-19(15(14)20)16(21)18-9-8-12-4-6-13(7-5-12)24(17,22)23/h4-7H,3,8-10H2,1-2H3,(H,18,21)
InChIKeyKEFLFSMLSAEGQB-UHFFFAOYSA-N
MW370.86 g/mol
LogP2.43
Rot. Bonds5

About 4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]benzenesulfonyl chloride

4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]benzenesulfonyl chloride (PubChem CID 53426545) has the molecular formula C16H19ClN2O4S and a molecular weight of 370.86 g/mol. Its IUPAC name is 4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]benzenesulfonyl chloride
PubChem CID53426545
Molecular FormulaC16H19ClN2O4S
Molecular Weight370.86 g/mol
Exact Mass370.08
IUPAC Name4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]benzenesulfonyl chloride
SMILESCCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)Cl)cc2)C1=O
InChIInChI=1S/C16H19ClN2O4S/c1-3-14-11(2)10-19(15(14)20)16(21)18-9-8-12-4-6-13(7-5-12)24(17,22)23/h4-7H,3,8-10H2,1-2H3,(H,18,21)
InChIKeyKEFLFSMLSAEGQB-UHFFFAOYSA-N
XLogP2.43
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]benzenesulfonyl chloride?
The IUPAC name of 4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]benzenesulfonyl chloride (CID 53426545) is 4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]benzenesulfonyl chloride is CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)Cl)cc2)C1=O.
What is the InChIKey of 4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]benzenesulfonyl chloride?
The InChIKey is KEFLFSMLSAEGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4S/c1-3-14-11(2)10-19(15(14)20)16(21)18-9-8-12-4-6-13(7-5-12)24(17,22)23/h4-7H,3,8-10H2,1-2H3,(H,18,21).
What are the key properties of 4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]benzenesulfonyl chloride?
4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]benzenesulfonyl chloride has a molecular weight of 370.86 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]benzenesulfonyl chloride is sourced from PubChem (CID 53426545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).