N-[[4-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide

C24H34FN3O4S2 — CID 71612548

IUPACN-[[4-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
SMILESCC(C)CN(Cc1ccc(N[C@@H]2CCN(S(C)(=O)=O)C[C@H]2F)cc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H34FN3O4S2/c1-19(2)15-28(34(31,32)18-21-7-5-4-6-8-21)16-20-9-11-22(12-10-20)26-24-13-14-27(17-23(24)25)33(3,29)30/h4-12,19,23-24,26H,13-18H2,1-3H3/t23-,24-/m1/s1
InChIKeyLITKZSFMHOJVAS-DNQXCXABSA-N
MW511.69 g/mol
LogP3.46
Rot. Bonds10

About N-[[4-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide

N-[[4-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (PubChem CID 71612548) has the molecular formula C24H34FN3O4S2 and a molecular weight of 511.69 g/mol. Its IUPAC name is N-[[4-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[4-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
PubChem CID71612548
Molecular FormulaC24H34FN3O4S2
Molecular Weight511.69 g/mol
Exact Mass511.20
IUPAC NameN-[[4-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
SMILESCC(C)CN(Cc1ccc(N[C@@H]2CCN(S(C)(=O)=O)C[C@H]2F)cc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H34FN3O4S2/c1-19(2)15-28(34(31,32)18-21-7-5-4-6-8-21)16-20-9-11-22(12-10-20)26-24-13-14-27(17-23(24)25)33(3,29)30/h4-12,19,23-24,26H,13-18H2,1-3H3/t23-,24-/m1/s1
InChIKeyLITKZSFMHOJVAS-DNQXCXABSA-N
XLogP3.46
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.69
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide with MolForge

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Related Compounds

1-(1-(Butylsulfonyl)piperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 56968119
N-(4-{[(4-Phenyl-piperazin-2-ylmethyl)-amino]-methyl}-phenyl)-methanesulfonamide
CID 14998846
1-(1-(Isopropylsulfonyl)piperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24898341
3-(2,2-dioxo-1-phenyl-3,4-dihydro-2lambda6,1-benzothiazin-3-yl)-N-methylpropan-1-amine
CID 25109015
3-[1-(2-fluorophenyl)-2,2-dioxido-3,4-dihydro-1H-2,1-benzothiazin-3-yl]-N-methylpropan-1-amine
CID 25109439
3-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxido-3,4-dihydro-1H-2,1-benzothiazin-3-yl]-N-methylpropan-1-amine
CID 25109441
3-[1-(2,6-difluorophenyl)-2,2-dioxido-3,4-dihydro-1H-2,1-benzothiazin-3-yl]-N-methylpropan-1-amine
CID 25109445
3-(6-fluoro-2,2-dioxido-1-phenyl-3,4-dihydro-1H-2,1-benzothiazin-3-yl)-N-methylpropan-1-amine
CID 25109651
3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dioxido-3,4-dihydro-1H-2,1-benzothiazin-3-yl]-N-methylpropan-1-amine
CID 46881677
3-[1-(2-fluorophenyl)-2,2-dioxido-3,4-dihydro-1H-2,1-benzothiazin-3-yl]-N-methylpropan-1-amine hydrochloride
CID 52947784
3-(2,2-dioxo-1-phenyl-3,4-dihydro-2lambda6,1-benzothiazin-3-yl)-N-methylpropan-1-amine;hydrochloride
CID 52949040
1-(1-(Propylsulfonyl)piperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 56971642

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The IUPAC name of N-[[4-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (CID 71612548) is N-[[4-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[[4-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The canonical SMILES for N-[[4-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is CC(C)CN(Cc1ccc(N[C@@H]2CCN(S(C)(=O)=O)C[C@H]2F)cc1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[[4-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The InChIKey is LITKZSFMHOJVAS-DNQXCXABSA-N. The full InChI is InChI=1S/C24H34FN3O4S2/c1-19(2)15-28(34(31,32)18-21-7-5-4-6-8-21)16-20-9-11-22(12-10-20)26-24-13-14-27(17-23(24)25)33(3,29)30/h4-12,19,23-24,26H,13-18H2,1-3H3/t23-,24-/m1/s1.
What are the key properties of N-[[4-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
N-[[4-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide has a molecular weight of 511.69 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 71612548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).