4-[1-[4-(2-chlorophenyl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]butanoic acid

C27H32ClN3O5S — CID 58504857

IUPAC4-[1-[4-(2-chlorophenyl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]butanoic acid
SMILESO=C(O)CCCC1CCCN(C(=O)C(CCc2ccccc2Cl)NS(=O)(=O)c2cccc3[nH]ccc23)C1
InChIInChI=1S/C27H32ClN3O5S/c28-22-9-2-1-8-20(22)13-14-24(27(34)31-17-5-7-19(18-31)6-3-12-26(32)33)30-37(35,36)25-11-4-10-23-21(25)15-16-29-23/h1-2,4,8-11,15-16,19,24,29-30H,3,5-7,12-14,17-18H2,(H,32,33)
InChIKeyUYCQDIXDRZRKJR-UHFFFAOYSA-N
MW546.09 g/mol
LogP4.59
Rot. Bonds11

About 4-[1-[4-(2-chlorophenyl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]butanoic acid

4-[1-[4-(2-chlorophenyl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]butanoic acid (PubChem CID 58504857) has the molecular formula C27H32ClN3O5S and a molecular weight of 546.09 g/mol. Its IUPAC name is 4-[1-[4-(2-chlorophenyl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[4-(2-chlorophenyl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]butanoic acid
PubChem CID58504857
Molecular FormulaC27H32ClN3O5S
Molecular Weight546.09 g/mol
Exact Mass545.18
IUPAC Name4-[1-[4-(2-chlorophenyl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]butanoic acid
SMILESO=C(O)CCCC1CCCN(C(=O)C(CCc2ccccc2Cl)NS(=O)(=O)c2cccc3[nH]ccc23)C1
InChIInChI=1S/C27H32ClN3O5S/c28-22-9-2-1-8-20(22)13-14-24(27(34)31-17-5-7-19(18-31)6-3-12-26(32)33)30-37(35,36)25-11-4-10-23-21(25)15-16-29-23/h1-2,4,8-11,15-16,19,24,29-30H,3,5-7,12-14,17-18H2,(H,32,33)
InChIKeyUYCQDIXDRZRKJR-UHFFFAOYSA-N
XLogP4.59
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.09
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2-chlorophenyl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]butanoic acid?
The IUPAC name of 4-[1-[4-(2-chlorophenyl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]butanoic acid (CID 58504857) is 4-[1-[4-(2-chlorophenyl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-[4-(2-chlorophenyl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]butanoic acid?
The canonical SMILES for 4-[1-[4-(2-chlorophenyl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]butanoic acid is O=C(O)CCCC1CCCN(C(=O)C(CCc2ccccc2Cl)NS(=O)(=O)c2cccc3[nH]ccc23)C1.
What is the InChIKey of 4-[1-[4-(2-chlorophenyl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]butanoic acid?
The InChIKey is UYCQDIXDRZRKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O5S/c28-22-9-2-1-8-20(22)13-14-24(27(34)31-17-5-7-19(18-31)6-3-12-26(32)33)30-37(35,36)25-11-4-10-23-21(25)15-16-29-23/h1-2,4,8-11,15-16,19,24,29-30H,3,5-7,12-14,17-18H2,(H,32,33).
What are the key properties of 4-[1-[4-(2-chlorophenyl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]butanoic acid?
4-[1-[4-(2-chlorophenyl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]butanoic acid has a molecular weight of 546.09 g/mol, XLogP of 4.59, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(2-chlorophenyl)-2-(1H-indol-4-ylsulfonylamino)butanoyl]piperidin-3-yl]butanoic acid is sourced from PubChem (CID 58504857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).