2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-2-propan-2-yloxycarbonylthiophen-3-yl]oxyacetic acid

C29H34N2O7S2 — CID 68832675

IUPAC2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-2-propan-2-yloxycarbonylthiophen-3-yl]oxyacetic acid
SMILESCc1c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)sc(C(=O)OC(C)C)c1OCC(=O)O
InChIInChI=1S/C29H34N2O7S2/c1-19(2)38-29(34)28-26(37-17-25(32)33)20(3)27(39-28)22-10-7-11-24(16-22)30-23-12-14-31(15-13-23)40(35,36)18-21-8-5-4-6-9-21/h4-11,16,19,23,30H,12-15,17-18H2,1-3H3,(H,32,33)
InChIKeyHKHVUWKDLYQLMA-UHFFFAOYSA-N
MW586.73 g/mol
LogP5.16
Rot. Bonds11

About 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-2-propan-2-yloxycarbonylthiophen-3-yl]oxyacetic acid

2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-2-propan-2-yloxycarbonylthiophen-3-yl]oxyacetic acid (PubChem CID 68832675) has the molecular formula C29H34N2O7S2 and a molecular weight of 586.73 g/mol. Its IUPAC name is 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-2-propan-2-yloxycarbonylthiophen-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-2-propan-2-yloxycarbonylthiophen-3-yl]oxyacetic acid
PubChem CID68832675
Molecular FormulaC29H34N2O7S2
Molecular Weight586.73 g/mol
Exact Mass586.18
IUPAC Name2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-2-propan-2-yloxycarbonylthiophen-3-yl]oxyacetic acid
SMILESCc1c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)sc(C(=O)OC(C)C)c1OCC(=O)O
InChIInChI=1S/C29H34N2O7S2/c1-19(2)38-29(34)28-26(37-17-25(32)33)20(3)27(39-28)22-10-7-11-24(16-22)30-23-12-14-31(15-13-23)40(35,36)18-21-8-5-4-6-9-21/h4-11,16,19,23,30H,12-15,17-18H2,1-3H3,(H,32,33)
InChIKeyHKHVUWKDLYQLMA-UHFFFAOYSA-N
XLogP5.16
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-2-propan-2-yloxycarbonylthiophen-3-yl]oxyacetic acid?
The IUPAC name of 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-2-propan-2-yloxycarbonylthiophen-3-yl]oxyacetic acid (CID 68832675) is 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-2-propan-2-yloxycarbonylthiophen-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-2-propan-2-yloxycarbonylthiophen-3-yl]oxyacetic acid?
The canonical SMILES for 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-2-propan-2-yloxycarbonylthiophen-3-yl]oxyacetic acid is Cc1c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)sc(C(=O)OC(C)C)c1OCC(=O)O.
What is the InChIKey of 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-2-propan-2-yloxycarbonylthiophen-3-yl]oxyacetic acid?
The InChIKey is HKHVUWKDLYQLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O7S2/c1-19(2)38-29(34)28-26(37-17-25(32)33)20(3)27(39-28)22-10-7-11-24(16-22)30-23-12-14-31(15-13-23)40(35,36)18-21-8-5-4-6-9-21/h4-11,16,19,23,30H,12-15,17-18H2,1-3H3,(H,32,33).
What are the key properties of 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-2-propan-2-yloxycarbonylthiophen-3-yl]oxyacetic acid?
2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-2-propan-2-yloxycarbonylthiophen-3-yl]oxyacetic acid has a molecular weight of 586.73 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-2-propan-2-yloxycarbonylthiophen-3-yl]oxyacetic acid is sourced from PubChem (CID 68832675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).