1-[[5-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]piperidine;oxalic acid;hydrate

C25H30N2O8S — CID 67619008

IUPAC1-[[5-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]piperidine;oxalic acid;hydrate
SMILESCOc1ccc(S(=O)(=O)c2ccccc2)cc1-c1ccc(CN2CCCCC2)[nH]1.O.O=C(O)C(=O)O
InChIInChI=1S/C23H26N2O3S.C2H2O4.H2O/c1-28-23-13-11-20(29(26,27)19-8-4-2-5-9-19)16-21(23)22-12-10-18(24-22)17-25-14-6-3-7-15-25;3-1(4)2(5)6;/h2,4-5,8-13,16,24H,3,6-7,14-15,17H2,1H3;(H,3,4)(H,5,6);1H2
InChIKeyWBKVAYYDJYZVNE-UHFFFAOYSA-N
MW518.59 g/mol
LogP2.84
Rot. Bonds6

About 1-[[5-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]piperidine;oxalic acid;hydrate

1-[[5-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]piperidine;oxalic acid;hydrate (PubChem CID 67619008) has the molecular formula C25H30N2O8S and a molecular weight of 518.59 g/mol. Its IUPAC name is 1-[[5-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]piperidine;oxalic acid;hydrate.

Molecular Properties

Compound Name1-[[5-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]piperidine;oxalic acid;hydrate
PubChem CID67619008
Molecular FormulaC25H30N2O8S
Molecular Weight518.59 g/mol
Exact Mass518.17
IUPAC Name1-[[5-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]piperidine;oxalic acid;hydrate
SMILESCOc1ccc(S(=O)(=O)c2ccccc2)cc1-c1ccc(CN2CCCCC2)[nH]1.O.O=C(O)C(=O)O
InChIInChI=1S/C23H26N2O3S.C2H2O4.H2O/c1-28-23-13-11-20(29(26,27)19-8-4-2-5-9-19)16-21(23)22-12-10-18(24-22)17-25-14-6-3-7-15-25;3-1(4)2(5)6;/h2,4-5,8-13,16,24H,3,6-7,14-15,17H2,1H3;(H,3,4)(H,5,6);1H2
InChIKeyWBKVAYYDJYZVNE-UHFFFAOYSA-N
XLogP2.84
TPSA168.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]piperidine;oxalic acid;hydrate?
The IUPAC name of 1-[[5-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]piperidine;oxalic acid;hydrate (CID 67619008) is 1-[[5-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]piperidine;oxalic acid;hydrate.
What is the SMILES notation for 1-[[5-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]piperidine;oxalic acid;hydrate?
The canonical SMILES for 1-[[5-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]piperidine;oxalic acid;hydrate is COc1ccc(S(=O)(=O)c2ccccc2)cc1-c1ccc(CN2CCCCC2)[nH]1.O.O=C(O)C(=O)O.
What is the InChIKey of 1-[[5-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]piperidine;oxalic acid;hydrate?
The InChIKey is WBKVAYYDJYZVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S.C2H2O4.H2O/c1-28-23-13-11-20(29(26,27)19-8-4-2-5-9-19)16-21(23)22-12-10-18(24-22)17-25-14-6-3-7-15-25;3-1(4)2(5)6;/h2,4-5,8-13,16,24H,3,6-7,14-15,17H2,1H3;(H,3,4)(H,5,6);1H2.
What are the key properties of 1-[[5-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]piperidine;oxalic acid;hydrate?
1-[[5-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]piperidine;oxalic acid;hydrate has a molecular weight of 518.59 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]piperidine;oxalic acid;hydrate is sourced from PubChem (CID 67619008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).