N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide

C25H33N3O3S — CID 100758927

IUPACN-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide
SMILESCCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C)c3ccc(N4CCC(C)CC4)cc3)ccc21
InChIInChI=1S/C25H33N3O3S/c1-4-25(29)28-16-13-21-17-23(9-10-24(21)28)32(30,31)26-19(3)20-5-7-22(8-6-20)27-14-11-18(2)12-15-27/h5-10,17-19,26H,4,11-16H2,1-3H3/t19-/m0/s1
InChIKeyXLVAXTQXEBNJRR-IBGZPJMESA-N
MW455.62 g/mol
LogP4.26
Rot. Bonds6

About N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide

N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide (PubChem CID 100758927) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide
PubChem CID100758927
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC NameN-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide
SMILESCCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C)c3ccc(N4CCC(C)CC4)cc3)ccc21
InChIInChI=1S/C25H33N3O3S/c1-4-25(29)28-16-13-21-17-23(9-10-24(21)28)32(30,31)26-19(3)20-5-7-22(8-6-20)27-14-11-18(2)12-15-27/h5-10,17-19,26H,4,11-16H2,1-3H3/t19-/m0/s1
InChIKeyXLVAXTQXEBNJRR-IBGZPJMESA-N
XLogP4.26
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.26
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

N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide
CID 125059365
1-(cyclopropanecarbonyl)-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 100738258
4-methyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]pentanoic acid
CID 4105190
N-[1-(3,4-dimethylphenyl)propyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide
CID 133184321
4-fluoro-3-methyl-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 100696059
N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 56921459
(2S)-N-cyclopentyl-4-methyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]pentanamide
CID 92661843
(2R)-N-cyclopentyl-4-methyl-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]pentanamide
CID 92661844
4-methyl-N-(1-phenylethyl)-2-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonylamino]pentanamide
CID 20856615
1-(cyclopropanecarbonyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 133231165
3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]-N-[4-(4-methylpiperidin-1-yl)phenyl]propanamide
CID 20950695
3-methyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133234607

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide (CID 100758927) is N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide is CCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C)c3ccc(N4CCC(C)CC4)cc3)ccc21.
What is the InChIKey of N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide?
The InChIKey is XLVAXTQXEBNJRR-IBGZPJMESA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-4-25(29)28-16-13-21-17-23(9-10-24(21)28)32(30,31)26-19(3)20-5-7-22(8-6-20)27-14-11-18(2)12-15-27/h5-10,17-19,26H,4,11-16H2,1-3H3/t19-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide?
N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide has a molecular weight of 455.62 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 100758927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).