2-[3-[(E)-3-[2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid

C27H29N3O6S — CID 58863701

IUPAC2-[3-[(E)-3-[2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(/C=C/Cn2cccc2C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C27H29N3O6S/c31-26(32)20-36-23-9-4-7-21(19-23)8-5-15-29-16-6-10-25(29)27(33)28-22-11-13-24(14-12-22)37(34,35)30-17-2-1-3-18-30/h4-14,16,19H,1-3,15,17-18,20H2,(H,28,33)(H,31,32)/b8-5+
InChIKeyNRLOFAGQPFOKRV-VMPITWQZSA-N
MW523.61 g/mol
LogP4.09
Rot. Bonds10

About 2-[3-[(E)-3-[2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid

2-[3-[(E)-3-[2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid (PubChem CID 58863701) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-[3-[(E)-3-[2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-3-[2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
PubChem CID58863701
Molecular FormulaC27H29N3O6S
Molecular Weight523.61 g/mol
Exact Mass523.18
IUPAC Name2-[3-[(E)-3-[2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(/C=C/Cn2cccc2C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C27H29N3O6S/c31-26(32)20-36-23-9-4-7-21(19-23)8-5-15-29-16-6-10-25(29)27(33)28-22-11-13-24(14-12-22)37(34,35)30-17-2-1-3-18-30/h4-14,16,19H,1-3,15,17-18,20H2,(H,28,33)(H,31,32)/b8-5+
InChIKeyNRLOFAGQPFOKRV-VMPITWQZSA-N
XLogP4.09
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethoxy]phenyl]propanamide
CID 18870292
3-(2-methylpropoxy)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 17140290
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4634964
2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 4635150
3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4955260
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
2-(4-chloro-3-methylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3543964
N-(4-piperidin-1-ylsulfonylphenyl)-2-pyridin-3-yloxyacetamide
CID 56943285
2-(2,6-dimethylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 2212028
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
(E)-3-(3-chlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2429875

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-3-[2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(E)-3-[2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid (CID 58863701) is 2-[3-[(E)-3-[2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(E)-3-[2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(E)-3-[2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid is O=C(O)COc1cccc(/C=C/Cn2cccc2C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1.
What is the InChIKey of 2-[3-[(E)-3-[2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The InChIKey is NRLOFAGQPFOKRV-VMPITWQZSA-N. The full InChI is InChI=1S/C27H29N3O6S/c31-26(32)20-36-23-9-4-7-21(19-23)8-5-15-29-16-6-10-25(29)27(33)28-22-11-13-24(14-12-22)37(34,35)30-17-2-1-3-18-30/h4-14,16,19H,1-3,15,17-18,20H2,(H,28,33)(H,31,32)/b8-5+.
What are the key properties of 2-[3-[(E)-3-[2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
2-[3-[(E)-3-[2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid has a molecular weight of 523.61 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-[2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 58863701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).