N-(4-fluorophenyl)-3-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-methylbenzamide

C33H35FN4O4S — CID 142676850

IUPACN-(4-fluorophenyl)-3-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-methylbenzamide
SMILESCc1c(NC2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)cc3)CC2)cccc1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C33H35FN4O4S/c1-23-31(33(39)36-26-10-8-25(34)9-11-26)4-3-5-32(23)35-27-18-20-38(21-19-27)22-24-6-14-29(15-7-24)42-30-16-12-28(13-17-30)37-43(2,40)41/h3-17,27,35,37H,18-22H2,1-2H3,(H,36,39)
InChIKeyHAVNZHQASVWPJI-UHFFFAOYSA-N
MW602.73 g/mol
LogP6.63
Rot. Bonds10

About N-(4-fluorophenyl)-3-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-methylbenzamide

N-(4-fluorophenyl)-3-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-methylbenzamide (PubChem CID 142676850) has the molecular formula C33H35FN4O4S and a molecular weight of 602.73 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-methylbenzamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-methylbenzamide
PubChem CID142676850
Molecular FormulaC33H35FN4O4S
Molecular Weight602.73 g/mol
Exact Mass602.24
IUPAC NameN-(4-fluorophenyl)-3-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-methylbenzamide
SMILESCc1c(NC2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)cc3)CC2)cccc1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C33H35FN4O4S/c1-23-31(33(39)36-26-10-8-25(34)9-11-26)4-3-5-32(23)35-27-18-20-38(21-19-27)22-24-6-14-29(15-7-24)42-30-16-12-28(13-17-30)37-43(2,40)41/h3-17,27,35,37H,18-22H2,1-2H3,(H,36,39)
InChIKeyHAVNZHQASVWPJI-UHFFFAOYSA-N
XLogP6.63
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-6-methylsulfanylbenzamide;hydrochloride
CID 142688546
N-(4-fluorophenyl)-3-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]-2-methoxybenzamide;hydrochloride
CID 142688693
2-[4-[[4-[4-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzamide
CID 142688517
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea
CID 67038370
3-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037919
3-(4-fluorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-(3-methylphenyl)urea;hydrochloride
CID 67038369
1-[(2,6-difluorophenyl)methyl]-1-(4-fluorophenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 142677058
3-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038620
1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038572
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea
CID 67038164
N-(4-fluorophenyl)-2-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-(1,3-thiazol-4-yl)acetamide
CID 142677047
N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 67037740

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-methylbenzamide?
The IUPAC name of N-(4-fluorophenyl)-3-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-methylbenzamide (CID 142676850) is N-(4-fluorophenyl)-3-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-methylbenzamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-methylbenzamide?
The canonical SMILES for N-(4-fluorophenyl)-3-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-methylbenzamide is Cc1c(NC2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)cc3)CC2)cccc1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-3-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-methylbenzamide?
The InChIKey is HAVNZHQASVWPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O4S/c1-23-31(33(39)36-26-10-8-25(34)9-11-26)4-3-5-32(23)35-27-18-20-38(21-19-27)22-24-6-14-29(15-7-24)42-30-16-12-28(13-17-30)37-43(2,40)41/h3-17,27,35,37H,18-22H2,1-2H3,(H,36,39).
What are the key properties of N-(4-fluorophenyl)-3-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-methylbenzamide?
N-(4-fluorophenyl)-3-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-methylbenzamide has a molecular weight of 602.73 g/mol, XLogP of 6.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]amino]-2-methylbenzamide is sourced from PubChem (CID 142676850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).