N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(methanesulfonamido)-4-methylbenzamide

C21H25F2N3O3S — CID 55950566

IUPACN-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(methanesulfonamido)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCN(Cc3ccc(F)c(F)c3)CC2)cc1NS(C)(=O)=O
InChIInChI=1S/C21H25F2N3O3S/c1-14-3-5-16(12-20(14)25-30(2,28)29)21(27)24-17-7-9-26(10-8-17)13-15-4-6-18(22)19(23)11-15/h3-6,11-12,17,25H,7-10,13H2,1-2H3,(H,24,27)
InChIKeyPHLVIEGKJCXUGW-UHFFFAOYSA-N
MW437.51 g/mol
LogP3.04
Rot. Bonds6

About N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(methanesulfonamido)-4-methylbenzamide

N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(methanesulfonamido)-4-methylbenzamide (PubChem CID 55950566) has the molecular formula C21H25F2N3O3S and a molecular weight of 437.51 g/mol. Its IUPAC name is N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(methanesulfonamido)-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(methanesulfonamido)-4-methylbenzamide
PubChem CID55950566
Molecular FormulaC21H25F2N3O3S
Molecular Weight437.51 g/mol
Exact Mass437.16
IUPAC NameN-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(methanesulfonamido)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCN(Cc3ccc(F)c(F)c3)CC2)cc1NS(C)(=O)=O
InChIInChI=1S/C21H25F2N3O3S/c1-14-3-5-16(12-20(14)25-30(2,28)29)21(27)24-17-7-9-26(10-8-17)13-15-4-6-18(22)19(23)11-15/h3-6,11-12,17,25H,7-10,13H2,1-2H3,(H,24,27)
InChIKeyPHLVIEGKJCXUGW-UHFFFAOYSA-N
XLogP3.04
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(methanesulfonamido)-4-methylbenzamide
CID 49073210
3-(methanesulfonamido)-4-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 53281831
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-4-propan-2-ylbenzamide
CID 55835804
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-4-ethoxy-3-methoxybenzamide
CID 55837219
3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]benzamide;dihydrochloride
CID 119857402
N-cyclooctyl-3-(methanesulfonamido)-4-methylbenzamide
CID 41467295
3-chloro-N-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-4-fluorobenzamide
CID 24964486
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 52665329
N-(4-aminocyclohexyl)-4-fluoro-3-(methanesulfonamido)benzamide
CID 119475981
4-ethoxy-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-methoxybenzamide
CID 55959016
2-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]benzamide
CID 119946714
4-bromo-N-[3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide
CID 60550207

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(methanesulfonamido)-4-methylbenzamide?
The IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(methanesulfonamido)-4-methylbenzamide (CID 55950566) is N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(methanesulfonamido)-4-methylbenzamide.
What is the SMILES notation for N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(methanesulfonamido)-4-methylbenzamide?
The canonical SMILES for N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(methanesulfonamido)-4-methylbenzamide is Cc1ccc(C(=O)NC2CCN(Cc3ccc(F)c(F)c3)CC2)cc1NS(C)(=O)=O.
What is the InChIKey of N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(methanesulfonamido)-4-methylbenzamide?
The InChIKey is PHLVIEGKJCXUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O3S/c1-14-3-5-16(12-20(14)25-30(2,28)29)21(27)24-17-7-9-26(10-8-17)13-15-4-6-18(22)19(23)11-15/h3-6,11-12,17,25H,7-10,13H2,1-2H3,(H,24,27).
What are the key properties of N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(methanesulfonamido)-4-methylbenzamide?
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(methanesulfonamido)-4-methylbenzamide has a molecular weight of 437.51 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(methanesulfonamido)-4-methylbenzamide is sourced from PubChem (CID 55950566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).