4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]-N-(3-methoxyphenyl)benzamide;hydrochloride

C32H36ClN5O5S — CID 142688795

IUPAC4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]-N-(3-methoxyphenyl)benzamide;hydrochloride
SMILESCOc1cccc(NC(=O)c2ccc(NC3CCN(Cc4ccc(Oc5ccc(NS(C)(=O)=O)cc5)nc4)CC3)cc2)c1.Cl
InChIInChI=1S/C32H35N5O5S.ClH/c1-41-30-5-3-4-28(20-30)35-32(38)24-7-9-25(10-8-24)34-26-16-18-37(19-17-26)22-23-6-15-31(33-21-23)42-29-13-11-27(12-14-29)36-43(2,39)40;/h3-15,20-21,26,34,36H,16-19,22H2,1-2H3,(H,35,38);1H
InChIKeySSAXNELCKJIGDF-UHFFFAOYSA-N
MW638.19 g/mol
LogP6.00
Rot. Bonds11

About 4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]-N-(3-methoxyphenyl)benzamide;hydrochloride

4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]-N-(3-methoxyphenyl)benzamide;hydrochloride (PubChem CID 142688795) has the molecular formula C32H36ClN5O5S and a molecular weight of 638.19 g/mol. Its IUPAC name is 4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]-N-(3-methoxyphenyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]-N-(3-methoxyphenyl)benzamide;hydrochloride
PubChem CID142688795
Molecular FormulaC32H36ClN5O5S
Molecular Weight638.19 g/mol
Exact Mass637.21
IUPAC Name4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]-N-(3-methoxyphenyl)benzamide;hydrochloride
SMILESCOc1cccc(NC(=O)c2ccc(NC3CCN(Cc4ccc(Oc5ccc(NS(C)(=O)=O)cc5)nc4)CC3)cc2)c1.Cl
InChIInChI=1S/C32H35N5O5S.ClH/c1-41-30-5-3-4-28(20-30)35-32(38)24-7-9-25(10-8-24)34-26-16-18-37(19-17-26)22-23-6-15-31(33-21-23)42-29-13-11-27(12-14-29)36-43(2,39)40;/h3-15,20-21,26,34,36H,16-19,22H2,1-2H3,(H,35,38);1H
InChIKeySSAXNELCKJIGDF-UHFFFAOYSA-N
XLogP6.00
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.19
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-fluoro-4-methoxyphenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide
CID 142688507
N-(2,4-difluorophenyl)-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide
CID 142688706
N-benzyl-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide;hydrochloride
CID 142688788
N-(4-fluorophenyl)-3-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]-2-methoxybenzamide;hydrochloride
CID 142688693
1-(3-fluorophenyl)-1-(4-fluorophenyl)-3-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 142688733
1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1,3-diphenylurea
CID 66814655
3-(3,4-difluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride
CID 66814459
1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(3-methylsulfonylphenyl)-1-phenylurea
CID 66814644
2-(3-fluorophenyl)-2-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-N-phenylacetamide
CID 67335960
4-(methanesulfonamido)-N-(3-methoxyphenyl)benzamide
CID 958689
1-cyclobutyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea
CID 67335177
2-[4-[[4-[4-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzamide
CID 142688517

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]-N-(3-methoxyphenyl)benzamide;hydrochloride?
The IUPAC name of 4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]-N-(3-methoxyphenyl)benzamide;hydrochloride (CID 142688795) is 4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]-N-(3-methoxyphenyl)benzamide;hydrochloride.
What is the SMILES notation for 4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]-N-(3-methoxyphenyl)benzamide;hydrochloride?
The canonical SMILES for 4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]-N-(3-methoxyphenyl)benzamide;hydrochloride is COc1cccc(NC(=O)c2ccc(NC3CCN(Cc4ccc(Oc5ccc(NS(C)(=O)=O)cc5)nc4)CC3)cc2)c1.Cl.
What is the InChIKey of 4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]-N-(3-methoxyphenyl)benzamide;hydrochloride?
The InChIKey is SSAXNELCKJIGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O5S.ClH/c1-41-30-5-3-4-28(20-30)35-32(38)24-7-9-25(10-8-24)34-26-16-18-37(19-17-26)22-23-6-15-31(33-21-23)42-29-13-11-27(12-14-29)36-43(2,39)40;/h3-15,20-21,26,34,36H,16-19,22H2,1-2H3,(H,35,38);1H.
What are the key properties of 4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]-N-(3-methoxyphenyl)benzamide;hydrochloride?
4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]-N-(3-methoxyphenyl)benzamide;hydrochloride has a molecular weight of 638.19 g/mol, XLogP of 6.00, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]-N-(3-methoxyphenyl)benzamide;hydrochloride is sourced from PubChem (CID 142688795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).