4-methoxy-2-methyl-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-5-propan-2-ylbenzenesulfonamide

C24H34N2O3S — CID 125058439

IUPAC4-methoxy-2-methyl-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-5-propan-2-ylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NCc2ccc(N3CCC[C@H](C)C3)cc2)cc1C(C)C
InChIInChI=1S/C24H34N2O3S/c1-17(2)22-14-24(19(4)13-23(22)29-5)30(27,28)25-15-20-8-10-21(11-9-20)26-12-6-7-18(3)16-26/h8-11,13-14,17-18,25H,6-7,12,15-16H2,1-5H3/t18-/m0/s1
InChIKeyUDTRBAZXVFFNDK-SFHVURJKSA-N
MW430.61 g/mol
LogP4.84
Rot. Bonds7

About 4-methoxy-2-methyl-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-5-propan-2-ylbenzenesulfonamide

4-methoxy-2-methyl-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-5-propan-2-ylbenzenesulfonamide (PubChem CID 125058439) has the molecular formula C24H34N2O3S and a molecular weight of 430.61 g/mol. Its IUPAC name is 4-methoxy-2-methyl-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-5-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-2-methyl-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-5-propan-2-ylbenzenesulfonamide
PubChem CID125058439
Molecular FormulaC24H34N2O3S
Molecular Weight430.61 g/mol
Exact Mass430.23
IUPAC Name4-methoxy-2-methyl-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-5-propan-2-ylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NCc2ccc(N3CCC[C@H](C)C3)cc2)cc1C(C)C
InChIInChI=1S/C24H34N2O3S/c1-17(2)22-14-24(19(4)13-23(22)29-5)30(27,28)25-15-20-8-10-21(11-9-20)26-12-6-7-18(3)16-26/h8-11,13-14,17-18,25H,6-7,12,15-16H2,1-5H3/t18-/m0/s1
InChIKeyUDTRBAZXVFFNDK-SFHVURJKSA-N
XLogP4.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-methyl-N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-5-propan-2-ylbenzamide
CID 100716391
2,5-dimethyl-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 132655966
5-bromo-2-methoxy-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 133210812
methyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate
CID 132665048
2,5-dichloro-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 132664382
N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 53278603
N-ethyl-2-methoxy-5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzamide
CID 132673669
4-methoxy-2-methyl-N-(piperidin-3-ylmethyl)-5-propan-2-ylbenzenesulfonamide
CID 120707882
4-methoxy-2-methyl-5-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 99839771
4-methoxy-2-methyl-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]benzenesulfonamide
CID 100530456
N-(2-amino-2-cyclopropylethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 120713290
4-methoxy-2,3-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide
CID 100737435

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-5-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-methoxy-2-methyl-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-5-propan-2-ylbenzenesulfonamide (CID 125058439) is 4-methoxy-2-methyl-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-5-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-methoxy-2-methyl-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-5-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-methoxy-2-methyl-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-5-propan-2-ylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)NCc2ccc(N3CCC[C@H](C)C3)cc2)cc1C(C)C.
What is the InChIKey of 4-methoxy-2-methyl-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-5-propan-2-ylbenzenesulfonamide?
The InChIKey is UDTRBAZXVFFNDK-SFHVURJKSA-N. The full InChI is InChI=1S/C24H34N2O3S/c1-17(2)22-14-24(19(4)13-23(22)29-5)30(27,28)25-15-20-8-10-21(11-9-20)26-12-6-7-18(3)16-26/h8-11,13-14,17-18,25H,6-7,12,15-16H2,1-5H3/t18-/m0/s1.
What are the key properties of 4-methoxy-2-methyl-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-5-propan-2-ylbenzenesulfonamide?
4-methoxy-2-methyl-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-5-propan-2-ylbenzenesulfonamide has a molecular weight of 430.61 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-5-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 125058439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).