4-acetyl-3,5-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide

C19H23N3O4S — CID 3989004

IUPAC4-acetyl-3,5-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1C
InChIInChI=1S/C19H23N3O4S/c1-12-17(14(3)23)13(2)20-18(12)19(24)21-15-7-6-8-16(11-15)27(25,26)22-9-4-5-10-22/h6-8,11,20H,4-5,9-10H2,1-3H3,(H,21,24)
InChIKeyPUWCJICFMHXYCR-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.87
Rot. Bonds5

About 4-acetyl-3,5-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide

4-acetyl-3,5-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide (PubChem CID 3989004) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-acetyl-3,5-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-3,5-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide
PubChem CID3989004
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name4-acetyl-3,5-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1C
InChIInChI=1S/C19H23N3O4S/c1-12-17(14(3)23)13(2)20-18(12)19(24)21-15-7-6-8-16(11-15)27(25,26)22-9-4-5-10-22/h6-8,11,20H,4-5,9-10H2,1-3H3,(H,21,24)
InChIKeyPUWCJICFMHXYCR-UHFFFAOYSA-N
XLogP2.87
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,5-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-3,5-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide (CID 3989004) is 4-acetyl-3,5-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-3,5-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-3,5-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1C.
What is the InChIKey of 4-acetyl-3,5-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide?
The InChIKey is PUWCJICFMHXYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-12-17(14(3)23)13(2)20-18(12)19(24)21-15-7-6-8-16(11-15)27(25,26)22-9-4-5-10-22/h6-8,11,20H,4-5,9-10H2,1-3H3,(H,21,24).
What are the key properties of 4-acetyl-3,5-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide?
4-acetyl-3,5-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5-dimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3989004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).