N-[5-[4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]piperidine-1-carbonyl]-2-methylphenyl]methanesulfonamide

C24H31N3O6S2 — CID 68945596

IUPACN-[5-[4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]piperidine-1-carbonyl]-2-methylphenyl]methanesulfonamide
SMILESCc1ccc(C(=O)N2CCC(c3ccc(S(=O)(=O)N4CC[C@@H](O)C4)cc3)CC2)cc1NS(C)(=O)=O
InChIInChI=1S/C24H31N3O6S2/c1-17-3-4-20(15-23(17)25-34(2,30)31)24(29)26-12-9-19(10-13-26)18-5-7-22(8-6-18)35(32,33)27-14-11-21(28)16-27/h3-8,15,19,21,25,28H,9-14,16H2,1-2H3/t21-/m1/s1
InChIKeyJGQWCBCRDHIGRR-OAQYLSRUSA-N
MW521.66 g/mol
LogP2.14
Rot. Bonds6

About N-[5-[4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]piperidine-1-carbonyl]-2-methylphenyl]methanesulfonamide

N-[5-[4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]piperidine-1-carbonyl]-2-methylphenyl]methanesulfonamide (PubChem CID 68945596) has the molecular formula C24H31N3O6S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is N-[5-[4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]piperidine-1-carbonyl]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]piperidine-1-carbonyl]-2-methylphenyl]methanesulfonamide
PubChem CID68945596
Molecular FormulaC24H31N3O6S2
Molecular Weight521.66 g/mol
Exact Mass521.17
IUPAC NameN-[5-[4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]piperidine-1-carbonyl]-2-methylphenyl]methanesulfonamide
SMILESCc1ccc(C(=O)N2CCC(c3ccc(S(=O)(=O)N4CC[C@@H](O)C4)cc3)CC2)cc1NS(C)(=O)=O
InChIInChI=1S/C24H31N3O6S2/c1-17-3-4-20(15-23(17)25-34(2,30)31)24(29)26-12-9-19(10-13-26)18-5-7-22(8-6-18)35(32,33)27-14-11-21(28)16-27/h3-8,15,19,21,25,28H,9-14,16H2,1-2H3/t21-/m1/s1
InChIKeyJGQWCBCRDHIGRR-OAQYLSRUSA-N
XLogP2.14
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-methyl-5-[4-(4-methylsulfonylphenyl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 25153153
2-[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]-N,N-dimethylacetamide
CID 68945175
N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-(4-methylsulfonylphenyl)methanesulfonamide
CID 89194941
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]benzenesulfonamide
CID 25153989
N-[2-methyl-5-[4-[3-(1,3-thiazol-5-yl)phenyl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 68948884
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 68943849
N-[5-[1-[4-[4-(aminomethyl)phenyl]piperidin-1-yl]ethenyl]-2-methylphenyl]methanesulfonamide
CID 89265421
N-[5-[2-(4-fluorophenyl)morpholine-4-carbonyl]-2-methylphenyl]methanesulfonamide
CID 134044426
(3S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-ol
CID 79031039
2-hydroxy-4-[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]-N-[[4-[1-[3-(methanesulfonamido)-4-methylbenzoyl]piperidin-4-yl]phenyl]methyl]-N',N',2-trimethylpentanediamide
CID 87720466
cis-(1S,2R)-N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-hydroxycyclohexane-1-carboxamide
CID 89272768
N-[5-(5-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)-2-methylphenyl]methanesulfonamide
CID 136521191

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]piperidine-1-carbonyl]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[5-[4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]piperidine-1-carbonyl]-2-methylphenyl]methanesulfonamide (CID 68945596) is N-[5-[4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]piperidine-1-carbonyl]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]piperidine-1-carbonyl]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]piperidine-1-carbonyl]-2-methylphenyl]methanesulfonamide is Cc1ccc(C(=O)N2CCC(c3ccc(S(=O)(=O)N4CC[C@@H](O)C4)cc3)CC2)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]piperidine-1-carbonyl]-2-methylphenyl]methanesulfonamide?
The InChIKey is JGQWCBCRDHIGRR-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H31N3O6S2/c1-17-3-4-20(15-23(17)25-34(2,30)31)24(29)26-12-9-19(10-13-26)18-5-7-22(8-6-18)35(32,33)27-14-11-21(28)16-27/h3-8,15,19,21,25,28H,9-14,16H2,1-2H3/t21-/m1/s1.
What are the key properties of N-[5-[4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]piperidine-1-carbonyl]-2-methylphenyl]methanesulfonamide?
N-[5-[4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]piperidine-1-carbonyl]-2-methylphenyl]methanesulfonamide has a molecular weight of 521.66 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]piperidine-1-carbonyl]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 68945596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).