2-chloro-5-[[4-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzoic acid;hydrochloride

C32H33Cl2N5O6S — CID 142688520

About 2-chloro-5-[[4-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzoic acid;hydrochloride

2-chloro-5-[[4-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzoic acid;hydrochloride (PubChem CID 142688520) has the molecular formula C32H33Cl2N5O6S and a molecular weight of 686.62 g/mol. Its IUPAC name is 2-chloro-5-[[4-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-chloro-5-[[4-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzoic acid;hydrochloride
• PubChem CID: 142688520
• Molecular Formula: C32H33Cl2N5O6S
• Molecular Weight: 686.62 g/mol
• Exact Mass: 685.15
• IUPAC Name: 2-chloro-5-[[4-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzoic acid;hydrochloride
• SMILES: CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(c4ccc(NC(=O)Nc5ccc(Cl)c(C(=O)O)c5)cc4)CC3)cn2)cc1.Cl
• InChI: InChI=1S/C32H32ClN5O6S.ClH/c1-45(42,43)37-25-7-10-27(11-8-25)44-30-13-2-21(19-34-30)20-38-16-14-23(15-17-38)22-3-5-24(6-4-22)35-32(41)36-26-9-12-29(33)28(18-26)31(39)40;/h2-13,18-19,23,37H,14-17,20H2,1H3,(H,39,40)(H2,35,36,41);1H
• InChIKey: HAKWBKCPYKEIAB-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 149.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.62
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[4-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzoic acid;hydrochloride?

The IUPAC name of 2-chloro-5-[[4-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzoic acid;hydrochloride (CID 142688520) is 2-chloro-5-[[4-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzoic acid;hydrochloride.

What is the SMILES notation for 2-chloro-5-[[4-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzoic acid;hydrochloride?

The canonical SMILES for 2-chloro-5-[[4-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzoic acid;hydrochloride is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(c4ccc(NC(=O)Nc5ccc(Cl)c(C(=O)O)c5)cc4)CC3)cn2)cc1.Cl.

What is the InChIKey of 2-chloro-5-[[4-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzoic acid;hydrochloride?

The InChIKey is HAKWBKCPYKEIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O6S.ClH/c1-45(42,43)37-25-7-10-27(11-8-25)44-30-13-2-21(19-34-30)20-38-16-14-23(15-17-38)22-3-5-24(6-4-22)35-32(41)36-26-9-12-29(33)28(18-26)31(39)40;/h2-13,18-19,23,37H,14-17,20H2,1H3,(H,39,40)(H2,35,36,41);1H.

What are the key properties of 2-chloro-5-[[4-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzoic acid;hydrochloride?

2-chloro-5-[[4-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzoic acid;hydrochloride has a molecular weight of 686.62 g/mol, XLogP of 7.04, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[4-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]phenyl]carbamoylamino]benzoic acid;hydrochloride is sourced from PubChem (CID 142688520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).