N-[4-[[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide

C24H35N3O2S — CID 118376615

IUPACN-[4-[[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
SMILESC[C@@H]1C[C@H](C)CN(c2ccc(NCc3ccc(NS(=O)(=O)C(C)(C)C)cc3)cc2)C1
InChIInChI=1S/C24H35N3O2S/c1-18-14-19(2)17-27(16-18)23-12-10-21(11-13-23)25-15-20-6-8-22(9-7-20)26-30(28,29)24(3,4)5/h6-13,18-19,25-26H,14-17H2,1-5H3/t18-,19+
InChIKeyKBDMDTUMRZLAAH-KDURUIRLSA-N
MW429.63 g/mol
LogP5.32
Rot. Bonds6

About N-[4-[[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide

N-[4-[[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 118376615) has the molecular formula C24H35N3O2S and a molecular weight of 429.63 g/mol. Its IUPAC name is N-[4-[[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
PubChem CID118376615
Molecular FormulaC24H35N3O2S
Molecular Weight429.63 g/mol
Exact Mass429.24
IUPAC NameN-[4-[[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
SMILESC[C@@H]1C[C@H](C)CN(c2ccc(NCc3ccc(NS(=O)(=O)C(C)(C)C)cc3)cc2)C1
InChIInChI=1S/C24H35N3O2S/c1-18-14-19(2)17-27(16-18)23-12-10-21(11-13-23)25-15-20-6-8-22(9-7-20)26-30(28,29)24(3,4)5/h6-13,18-19,25-26H,14-17H2,1-5H3/t18-,19+
InChIKeyKBDMDTUMRZLAAH-KDURUIRLSA-N
XLogP5.32
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 118376755
N-[4-[[4-(2,6-dimethylmorpholin-4-yl)anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70839201
N-[4-[(4-ethylanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70938934
N-[4-[[4-[(5R)-3,5-dimethylpiperidin-1-yl]anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
CID 70910997
4-[[4-(tert-butylsulfonylamino)phenyl]methylamino]-N-cyclohexylbenzenesulfonamide
CID 70939913
N-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939425
N-[4-(ethylaminomethyl)phenyl]-2-methylpropane-2-sulfonamide
CID 106911292
N-[(4-chlorophenyl)methyl]-1-[4-(3,5-dimethylpiperidin-1-yl)phenyl]methanamine
CID 110823411
(3R,5R)-1-(4-ethylphenyl)-3,5-dimethylpiperidine
CID 59545269
N-[4-[[4-(2,6-dimethylmorpholin-4-yl)-2-fluoro-3-methylanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939169
N-[4-[(3-fluoroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939384
N-[4-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-ethyl-2-fluoroanilino]methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 118376735

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[4-[[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide (CID 118376615) is N-[4-[[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[4-[[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[4-[[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide is C[C@@H]1C[C@H](C)CN(c2ccc(NCc3ccc(NS(=O)(=O)C(C)(C)C)cc3)cc2)C1.
What is the InChIKey of N-[4-[[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is KBDMDTUMRZLAAH-KDURUIRLSA-N. The full InChI is InChI=1S/C24H35N3O2S/c1-18-14-19(2)17-27(16-18)23-12-10-21(11-13-23)25-15-20-6-8-22(9-7-20)26-30(28,29)24(3,4)5/h6-13,18-19,25-26H,14-17H2,1-5H3/t18-,19+.
What are the key properties of N-[4-[[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide?
N-[4-[[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 429.63 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]anilino]methyl]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 118376615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).