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

C21H27N3O5S — CID 4238627

IUPAC4-acetyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C21H27N3O5S/c1-13-19(15(3)25)14(2)22-20(13)21(26)23-17-12-16(8-9-18(17)29-4)30(27,28)24-10-6-5-7-11-24/h8-9,12,22H,5-7,10-11H2,1-4H3,(H,23,26)
InChIKeyVHCKBCDDXUBIPC-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.27
Rot. Bonds6

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

4-acetyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 4238627) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-acetyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID4238627
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name4-acetyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C21H27N3O5S/c1-13-19(15(3)25)14(2)22-20(13)21(26)23-17-12-16(8-9-18(17)29-4)30(27,28)24-10-6-5-7-11-24/h8-9,12,22H,5-7,10-11H2,1-4H3,(H,23,26)
InChIKeyVHCKBCDDXUBIPC-UHFFFAOYSA-N
XLogP3.27
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 4238627) is 4-acetyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide is COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C.
What is the InChIKey of 4-acetyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is VHCKBCDDXUBIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-13-19(15(3)25)14(2)22-20(13)21(26)23-17-12-16(8-9-18(17)29-4)30(27,28)24-10-6-5-7-11-24/h8-9,12,22H,5-7,10-11H2,1-4H3,(H,23,26).
What are the key properties of 4-acetyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 4238627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).