2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-2-(cyclohexylmethoxycarbonyl)-4-methylthiophen-3-yl]oxyacetic acid

C33H40N2O7S2 — CID 68837687

IUPAC2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-2-(cyclohexylmethoxycarbonyl)-4-methylthiophen-3-yl]oxyacetic acid
SMILESCc1c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)sc(C(=O)OCC2CCCCC2)c1OCC(=O)O
InChIInChI=1S/C33H40N2O7S2/c1-23-30(41-21-29(36)37)32(33(38)42-20-24-9-4-2-5-10-24)43-31(23)26-13-8-14-28(19-26)34-27-15-17-35(18-16-27)44(39,40)22-25-11-6-3-7-12-25/h3,6-8,11-14,19,24,27,34H,2,4-5,9-10,15-18,20-22H2,1H3,(H,36,37)
InChIKeyNFPRWSUERDEOAI-UHFFFAOYSA-N
MW640.82 g/mol
LogP6.33
Rot. Bonds12

About 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-2-(cyclohexylmethoxycarbonyl)-4-methylthiophen-3-yl]oxyacetic acid

2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-2-(cyclohexylmethoxycarbonyl)-4-methylthiophen-3-yl]oxyacetic acid (PubChem CID 68837687) has the molecular formula C33H40N2O7S2 and a molecular weight of 640.82 g/mol. Its IUPAC name is 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-2-(cyclohexylmethoxycarbonyl)-4-methylthiophen-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-2-(cyclohexylmethoxycarbonyl)-4-methylthiophen-3-yl]oxyacetic acid
PubChem CID68837687
Molecular FormulaC33H40N2O7S2
Molecular Weight640.82 g/mol
Exact Mass640.23
IUPAC Name2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-2-(cyclohexylmethoxycarbonyl)-4-methylthiophen-3-yl]oxyacetic acid
SMILESCc1c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)sc(C(=O)OCC2CCCCC2)c1OCC(=O)O
InChIInChI=1S/C33H40N2O7S2/c1-23-30(41-21-29(36)37)32(33(38)42-20-24-9-4-2-5-10-24)43-31(23)26-13-8-14-28(19-26)34-27-15-17-35(18-16-27)44(39,40)22-25-11-6-3-7-12-25/h3,6-8,11-14,19,24,27,34H,2,4-5,9-10,15-18,20-22H2,1H3,(H,36,37)
InChIKeyNFPRWSUERDEOAI-UHFFFAOYSA-N
XLogP6.33
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.82
LogP ≤ 56.33
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]-2-(cyclohexylmethoxycarbonyl)-4-methylthiophen-3-yl]oxyacetic acid?
The IUPAC name of 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-2-(cyclohexylmethoxycarbonyl)-4-methylthiophen-3-yl]oxyacetic acid (CID 68837687) is 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-2-(cyclohexylmethoxycarbonyl)-4-methylthiophen-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-2-(cyclohexylmethoxycarbonyl)-4-methylthiophen-3-yl]oxyacetic acid?
The canonical SMILES for 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-2-(cyclohexylmethoxycarbonyl)-4-methylthiophen-3-yl]oxyacetic acid is Cc1c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)sc(C(=O)OCC2CCCCC2)c1OCC(=O)O.
What is the InChIKey of 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-2-(cyclohexylmethoxycarbonyl)-4-methylthiophen-3-yl]oxyacetic acid?
The InChIKey is NFPRWSUERDEOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O7S2/c1-23-30(41-21-29(36)37)32(33(38)42-20-24-9-4-2-5-10-24)43-31(23)26-13-8-14-28(19-26)34-27-15-17-35(18-16-27)44(39,40)22-25-11-6-3-7-12-25/h3,6-8,11-14,19,24,27,34H,2,4-5,9-10,15-18,20-22H2,1H3,(H,36,37).
What are the key properties of 2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-2-(cyclohexylmethoxycarbonyl)-4-methylthiophen-3-yl]oxyacetic acid?
2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-2-(cyclohexylmethoxycarbonyl)-4-methylthiophen-3-yl]oxyacetic acid has a molecular weight of 640.82 g/mol, XLogP of 6.33, 12 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]-2-(cyclohexylmethoxycarbonyl)-4-methylthiophen-3-yl]oxyacetic acid is sourced from PubChem (CID 68837687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).