[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C23H28ClN3O6S — CID 5020682

IUPAC[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1C
InChIInChI=1S/C23H28ClN3O6S/c1-13-20(15(3)28)14(2)25-21(13)23(30)33-16(4)22(29)26-19-12-17(8-9-18(19)24)34(31,32)27-10-6-5-7-11-27/h8-9,12,16,25H,5-7,10-11H2,1-4H3,(H,26,29)
InChIKeyCCJFXCZALRJYHZ-UHFFFAOYSA-N
MW510.01 g/mol
LogP3.85
Rot. Bonds7

About [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 5020682) has the molecular formula C23H28ClN3O6S and a molecular weight of 510.01 g/mol. Its IUPAC name is [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID5020682
Molecular FormulaC23H28ClN3O6S
Molecular Weight510.01 g/mol
Exact Mass509.14
IUPAC Name[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1C
InChIInChI=1S/C23H28ClN3O6S/c1-13-20(15(3)28)14(2)25-21(13)23(30)33-16(4)22(29)26-19-12-17(8-9-18(19)24)34(31,32)27-10-6-5-7-11-27/h8-9,12,16,25H,5-7,10-11H2,1-4H3,(H,26,29)
InChIKeyCCJFXCZALRJYHZ-UHFFFAOYSA-N
XLogP3.85
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.01
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 5020682) is [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1C.
What is the InChIKey of [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is CCJFXCZALRJYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O6S/c1-13-20(15(3)28)14(2)25-21(13)23(30)33-16(4)22(29)26-19-12-17(8-9-18(19)24)34(31,32)27-10-6-5-7-11-27/h8-9,12,16,25H,5-7,10-11H2,1-4H3,(H,26,29).
What are the key properties of [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 510.01 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 5020682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).