N-[1-(3-amino-5-methylhexanoyl)-2-iodopiperidin-3-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide

C22H31F3IN3O3S — CID 69406115

IUPACN-[1-(3-amino-5-methylhexanoyl)-2-iodopiperidin-3-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)CC(N)CC(=O)N1CCCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1I
InChIInChI=1S/C22H31F3IN3O3S/c1-14(2)11-16(27)13-20(30)28-10-4-7-19(21(28)26)29(17-8-9-17)33(31,32)18-6-3-5-15(12-18)22(23,24)25/h3,5-6,12,14,16-17,19,21H,4,7-11,13,27H2,1-2H3
InChIKeyVJAXZQVVTNAOPC-UHFFFAOYSA-N
MW601.47 g/mol
LogP4.37
Rot. Bonds8

About N-[1-(3-amino-5-methylhexanoyl)-2-iodopiperidin-3-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide

N-[1-(3-amino-5-methylhexanoyl)-2-iodopiperidin-3-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 69406115) has the molecular formula C22H31F3IN3O3S and a molecular weight of 601.47 g/mol. Its IUPAC name is N-[1-(3-amino-5-methylhexanoyl)-2-iodopiperidin-3-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3-amino-5-methylhexanoyl)-2-iodopiperidin-3-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID69406115
Molecular FormulaC22H31F3IN3O3S
Molecular Weight601.47 g/mol
Exact Mass601.11
IUPAC NameN-[1-(3-amino-5-methylhexanoyl)-2-iodopiperidin-3-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)CC(N)CC(=O)N1CCCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1I
InChIInChI=1S/C22H31F3IN3O3S/c1-14(2)11-16(27)13-20(30)28-10-4-7-19(21(28)26)29(17-8-9-17)33(31,32)18-6-3-5-15(12-18)22(23,24)25/h3,5-6,12,14,16-17,19,21H,4,7-11,13,27H2,1-2H3
InChIKeyVJAXZQVVTNAOPC-UHFFFAOYSA-N
XLogP4.37
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1-(3-amino-5-methylhexanoyl)piperidin-3-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
CID 24877270
N-cyclopropyl-N-[1-[(2S)-4-methyl-2-(3-methylbutylamino)pentanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 24877155
ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-methylpropanoate
CID 59614786
2-methoxyethyl 4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 23642055
N-cyclopropyl-N-[1-(4,4-difluorocyclohexanecarbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 23642157
ethyl 3-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]propanoate
CID 59161865
N-methyl-N-[1-[(2R)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11669562
N-[1-[2-(3-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 24860820
(2S)-1-[(3R)-3-amino-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carbonitrile
CID 142948954
methyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoate
CID 25235371
(E)-but-2-enedioic acid;N-[1-[(2S)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 68986321
N-[1-(azetidine-3-carbonyl)piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 24882798

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-5-methylhexanoyl)-2-iodopiperidin-3-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-(3-amino-5-methylhexanoyl)-2-iodopiperidin-3-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide (CID 69406115) is N-[1-(3-amino-5-methylhexanoyl)-2-iodopiperidin-3-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-(3-amino-5-methylhexanoyl)-2-iodopiperidin-3-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-(3-amino-5-methylhexanoyl)-2-iodopiperidin-3-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide is CC(C)CC(N)CC(=O)N1CCCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1I.
What is the InChIKey of N-[1-(3-amino-5-methylhexanoyl)-2-iodopiperidin-3-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VJAXZQVVTNAOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3IN3O3S/c1-14(2)11-16(27)13-20(30)28-10-4-7-19(21(28)26)29(17-8-9-17)33(31,32)18-6-3-5-15(12-18)22(23,24)25/h3,5-6,12,14,16-17,19,21H,4,7-11,13,27H2,1-2H3.
What are the key properties of N-[1-(3-amino-5-methylhexanoyl)-2-iodopiperidin-3-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide?
N-[1-(3-amino-5-methylhexanoyl)-2-iodopiperidin-3-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 601.47 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-5-methylhexanoyl)-2-iodopiperidin-3-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 69406115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).