methyl 2-(butylsulfonylamino)-3-[4-[(3-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride

C26H36ClN3O5S — CID 67844787

IUPACmethyl 2-(butylsulfonylamino)-3-[4-[(3-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride
SMILESCCCCS(=O)(=O)NC(Cc1ccc(NC(=O)c2cccc(C3CCNCC3)c2)cc1)C(=O)OC.Cl
InChIInChI=1S/C26H35N3O5S.ClH/c1-3-4-16-35(32,33)29-24(26(31)34-2)17-19-8-10-23(11-9-19)28-25(30)22-7-5-6-21(18-22)20-12-14-27-15-13-20;/h5-11,18,20,24,27,29H,3-4,12-17H2,1-2H3,(H,28,30);1H
InChIKeyIATCPSXPXBNHOH-UHFFFAOYSA-N
MW538.11 g/mol
LogP3.63
Rot. Bonds11

About methyl 2-(butylsulfonylamino)-3-[4-[(3-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride

methyl 2-(butylsulfonylamino)-3-[4-[(3-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride (PubChem CID 67844787) has the molecular formula C26H36ClN3O5S and a molecular weight of 538.11 g/mol. Its IUPAC name is methyl 2-(butylsulfonylamino)-3-[4-[(3-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(butylsulfonylamino)-3-[4-[(3-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride
PubChem CID67844787
Molecular FormulaC26H36ClN3O5S
Molecular Weight538.11 g/mol
Exact Mass537.21
IUPAC Namemethyl 2-(butylsulfonylamino)-3-[4-[(3-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride
SMILESCCCCS(=O)(=O)NC(Cc1ccc(NC(=O)c2cccc(C3CCNCC3)c2)cc1)C(=O)OC.Cl
InChIInChI=1S/C26H35N3O5S.ClH/c1-3-4-16-35(32,33)29-24(26(31)34-2)17-19-8-10-23(11-9-19)28-25(30)22-7-5-6-21(18-22)20-12-14-27-15-13-20;/h5-11,18,20,24,27,29H,3-4,12-17H2,1-2H3,(H,28,30);1H
InChIKeyIATCPSXPXBNHOH-UHFFFAOYSA-N
XLogP3.63
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.11
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(butylsulfonylamino)-3-[4-[(3-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride?
The IUPAC name of methyl 2-(butylsulfonylamino)-3-[4-[(3-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride (CID 67844787) is methyl 2-(butylsulfonylamino)-3-[4-[(3-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 2-(butylsulfonylamino)-3-[4-[(3-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl 2-(butylsulfonylamino)-3-[4-[(3-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride is CCCCS(=O)(=O)NC(Cc1ccc(NC(=O)c2cccc(C3CCNCC3)c2)cc1)C(=O)OC.Cl.
What is the InChIKey of methyl 2-(butylsulfonylamino)-3-[4-[(3-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride?
The InChIKey is IATCPSXPXBNHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5S.ClH/c1-3-4-16-35(32,33)29-24(26(31)34-2)17-19-8-10-23(11-9-19)28-25(30)22-7-5-6-21(18-22)20-12-14-27-15-13-20;/h5-11,18,20,24,27,29H,3-4,12-17H2,1-2H3,(H,28,30);1H.
What are the key properties of methyl 2-(butylsulfonylamino)-3-[4-[(3-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride?
methyl 2-(butylsulfonylamino)-3-[4-[(3-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride has a molecular weight of 538.11 g/mol, XLogP of 3.63, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butylsulfonylamino)-3-[4-[(3-piperidin-4-ylbenzoyl)amino]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 67844787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).