2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid;hydrochloride

C31H39ClN4O6S — CID 142677040

About 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid;hydrochloride

2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid;hydrochloride (PubChem CID 142677040) has the molecular formula C31H39ClN4O6S and a molecular weight of 631.20 g/mol. Its IUPAC name is 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid;hydrochloride
• PubChem CID: 142677040
• Molecular Formula: C31H39ClN4O6S
• Molecular Weight: 631.20 g/mol
• Exact Mass: 630.23
• IUPAC Name: 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid;hydrochloride
• SMILES: CCCCC1CC(NC(=O)Nc2ccccc2C(=O)O)CCN1Cc1ccc(Oc2ccc(NS(C)(=O)=O)cc2)cc1.Cl
• InChI: InChI=1S/C31H38N4O6S.ClH/c1-3-4-7-25-20-24(32-31(38)33-29-9-6-5-8-28(29)30(36)37)18-19-35(25)21-22-10-14-26(15-11-22)41-27-16-12-23(13-17-27)34-42(2,39)40;/h5-6,8-17,24-25,34H,3-4,7,18-21H2,1-2H3,(H,36,37)(H2,32,33,38);1H
• InChIKey: JRQDYOXRERFPHT-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.20
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid;hydrochloride?

The IUPAC name of 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid;hydrochloride (CID 142677040) is 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid;hydrochloride.

What is the SMILES notation for 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid;hydrochloride?

The canonical SMILES for 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid;hydrochloride is CCCCC1CC(NC(=O)Nc2ccccc2C(=O)O)CCN1Cc1ccc(Oc2ccc(NS(C)(=O)=O)cc2)cc1.Cl.

What is the InChIKey of 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid;hydrochloride?

The InChIKey is JRQDYOXRERFPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O6S.ClH/c1-3-4-7-25-20-24(32-31(38)33-29-9-6-5-8-28(29)30(36)37)18-19-35(25)21-22-10-14-26(15-11-22)41-27-16-12-23(13-17-27)34-42(2,39)40;/h5-6,8-17,24-25,34H,3-4,7,18-21H2,1-2H3,(H,36,37)(H2,32,33,38);1H.

What are the key properties of 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid;hydrochloride?

2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid;hydrochloride has a molecular weight of 631.20 g/mol, XLogP of 6.32, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-butyl-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid;hydrochloride is sourced from PubChem (CID 142677040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).