N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-(4-methylsulfonylphenyl)methanesulfonamide

C27H31N3O5S2 — CID 89194941

IUPACN-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-(4-methylsulfonylphenyl)methanesulfonamide
SMILESCc1ccc(C(=O)N2CCC(c3ccc(N)cc3)CC2)cc1NS(=O)(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H31N3O5S2/c1-19-3-6-23(27(31)30-15-13-22(14-16-30)21-7-9-24(28)10-8-21)17-26(19)29-37(34,35)18-20-4-11-25(12-5-20)36(2,32)33/h3-12,17,22,29H,13-16,18,28H2,1-2H3
InChIKeyBFDWMLKIEPXUJH-UHFFFAOYSA-N
MW541.70 g/mol
LogP3.94
Rot. Bonds7

About N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-(4-methylsulfonylphenyl)methanesulfonamide

N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-(4-methylsulfonylphenyl)methanesulfonamide (PubChem CID 89194941) has the molecular formula C27H31N3O5S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-(4-methylsulfonylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-(4-methylsulfonylphenyl)methanesulfonamide
PubChem CID89194941
Molecular FormulaC27H31N3O5S2
Molecular Weight541.70 g/mol
Exact Mass541.17
IUPAC NameN-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-(4-methylsulfonylphenyl)methanesulfonamide
SMILESCc1ccc(C(=O)N2CCC(c3ccc(N)cc3)CC2)cc1NS(=O)(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H31N3O5S2/c1-19-3-6-23(27(31)30-15-13-22(14-16-30)21-7-9-24(28)10-8-21)17-26(19)29-37(34,35)18-20-4-11-25(12-5-20)36(2,32)33/h3-12,17,22,29H,13-16,18,28H2,1-2H3
InChIKeyBFDWMLKIEPXUJH-UHFFFAOYSA-N
XLogP3.94
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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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-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]piperidine-1-carbonyl]-2-methylphenyl]methanesulfonamide
CID 68945596
cis-(1S,2R)-N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-hydroxycyclohexane-1-carboxamide
CID 89272768
N-[5-[1-[4-[4-(aminomethyl)phenyl]piperidin-1-yl]ethenyl]-2-methylphenyl]methanesulfonamide
CID 89265421
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]benzenesulfonamide
CID 25153989
[4-(methylsulfonylmethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 39580416
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
ethane;formaldehyde;4-[1-[1-[4-methyl-3-[[methylidene-[(4-methylphenyl)methyl]-oxo-λ6-sulfanyl]amino]phenyl]ethenyl]piperidin-4-yl]benzonitrile
CID 143698923
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 68943849
N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-propan-2-yloxypyridine-3-carboxamide
CID 89272958
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-methylimidazole-4-sulfonamide
CID 25153577

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-(4-methylsulfonylphenyl)methanesulfonamide?
The IUPAC name of N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-(4-methylsulfonylphenyl)methanesulfonamide (CID 89194941) is N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-(4-methylsulfonylphenyl)methanesulfonamide.
What is the SMILES notation for N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-(4-methylsulfonylphenyl)methanesulfonamide?
The canonical SMILES for N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-(4-methylsulfonylphenyl)methanesulfonamide is Cc1ccc(C(=O)N2CCC(c3ccc(N)cc3)CC2)cc1NS(=O)(=O)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-(4-methylsulfonylphenyl)methanesulfonamide?
The InChIKey is BFDWMLKIEPXUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S2/c1-19-3-6-23(27(31)30-15-13-22(14-16-30)21-7-9-24(28)10-8-21)17-26(19)29-37(34,35)18-20-4-11-25(12-5-20)36(2,32)33/h3-12,17,22,29H,13-16,18,28H2,1-2H3.
What are the key properties of N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-(4-methylsulfonylphenyl)methanesulfonamide?
N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-(4-methylsulfonylphenyl)methanesulfonamide has a molecular weight of 541.70 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-(4-methylsulfonylphenyl)methanesulfonamide is sourced from PubChem (CID 89194941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).