5-(dimethylamino)-N-[6-[(3S,4R,5R)-3-fluoro-4,5-dihydroxy-3-(hydroxymethyl)piperidin-1-yl]hexyl]naphthalene-1-sulfonamide

C24H36FN3O5S — CID 132555044

IUPAC5-(dimethylamino)-N-[6-[(3S,4R,5R)-3-fluoro-4,5-dihydroxy-3-(hydroxymethyl)piperidin-1-yl]hexyl]naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCCCCCN3C[C@@H](O)[C@@H](O)[C@@](F)(CO)C3)cccc12
InChIInChI=1S/C24H36FN3O5S/c1-27(2)20-11-7-10-19-18(20)9-8-12-22(19)34(32,33)26-13-5-3-4-6-14-28-15-21(30)23(31)24(25,16-28)17-29/h7-12,21,23,26,29-31H,3-6,13-17H2,1-2H3/t21-,23-,24+/m1/s1
InChIKeyBMVQKTOAYHGYPY-JRFVFWCSSA-N
MW497.63 g/mol
LogP1.48
Rot. Bonds11

About 5-(dimethylamino)-N-[6-[(3S,4R,5R)-3-fluoro-4,5-dihydroxy-3-(hydroxymethyl)piperidin-1-yl]hexyl]naphthalene-1-sulfonamide

5-(dimethylamino)-N-[6-[(3S,4R,5R)-3-fluoro-4,5-dihydroxy-3-(hydroxymethyl)piperidin-1-yl]hexyl]naphthalene-1-sulfonamide (PubChem CID 132555044) has the molecular formula C24H36FN3O5S and a molecular weight of 497.63 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[6-[(3S,4R,5R)-3-fluoro-4,5-dihydroxy-3-(hydroxymethyl)piperidin-1-yl]hexyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound Name5-(dimethylamino)-N-[6-[(3S,4R,5R)-3-fluoro-4,5-dihydroxy-3-(hydroxymethyl)piperidin-1-yl]hexyl]naphthalene-1-sulfonamide
PubChem CID132555044
Molecular FormulaC24H36FN3O5S
Molecular Weight497.63 g/mol
Exact Mass497.24
IUPAC Name5-(dimethylamino)-N-[6-[(3S,4R,5R)-3-fluoro-4,5-dihydroxy-3-(hydroxymethyl)piperidin-1-yl]hexyl]naphthalene-1-sulfonamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCCCCCN3C[C@@H](O)[C@@H](O)[C@@](F)(CO)C3)cccc12
InChIInChI=1S/C24H36FN3O5S/c1-27(2)20-11-7-10-19-18(20)9-8-12-22(19)34(32,33)26-13-5-3-4-6-14-28-15-21(30)23(31)24(25,16-28)17-29/h7-12,21,23,26,29-31H,3-6,13-17H2,1-2H3/t21-,23-,24+/m1/s1
InChIKeyBMVQKTOAYHGYPY-JRFVFWCSSA-N
XLogP1.48
TPSA113.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(dimethylamino)-N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]naphthalene-1-sulfonamide
CID 14008934
N-(4-aminobutyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 14656966
5-(dimethylamino)-N-(2-hydroxyethyl)naphthalene-1-sulfonamide
CID 12910720
N-[3-(8-aminooctylamino)propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 58260368
N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-1-methyltriazole-4-carboxamide
CID 59828197
(4-isocyano-4-methylcyclohexyl) 5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate
CID 59859522
N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]-N-[6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]octanamide
CID 53358550
4-[[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 53496160
5-(dimethylamino)-N-[2-(2-hydroxyethylamino)ethyl]naphthalene-1-sulfonamide
CID 70948428
5-(dimethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-1-sulfonamide
CID 10287154
N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide
CID 68881212
N-[6-[[4-(butylamino)-6-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 25039260

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-[6-[(3S,4R,5R)-3-fluoro-4,5-dihydroxy-3-(hydroxymethyl)piperidin-1-yl]hexyl]naphthalene-1-sulfonamide?
The IUPAC name of 5-(dimethylamino)-N-[6-[(3S,4R,5R)-3-fluoro-4,5-dihydroxy-3-(hydroxymethyl)piperidin-1-yl]hexyl]naphthalene-1-sulfonamide (CID 132555044) is 5-(dimethylamino)-N-[6-[(3S,4R,5R)-3-fluoro-4,5-dihydroxy-3-(hydroxymethyl)piperidin-1-yl]hexyl]naphthalene-1-sulfonamide.
What is the SMILES notation for 5-(dimethylamino)-N-[6-[(3S,4R,5R)-3-fluoro-4,5-dihydroxy-3-(hydroxymethyl)piperidin-1-yl]hexyl]naphthalene-1-sulfonamide?
The canonical SMILES for 5-(dimethylamino)-N-[6-[(3S,4R,5R)-3-fluoro-4,5-dihydroxy-3-(hydroxymethyl)piperidin-1-yl]hexyl]naphthalene-1-sulfonamide is CN(C)c1cccc2c(S(=O)(=O)NCCCCCCN3C[C@@H](O)[C@@H](O)[C@@](F)(CO)C3)cccc12.
What is the InChIKey of 5-(dimethylamino)-N-[6-[(3S,4R,5R)-3-fluoro-4,5-dihydroxy-3-(hydroxymethyl)piperidin-1-yl]hexyl]naphthalene-1-sulfonamide?
The InChIKey is BMVQKTOAYHGYPY-JRFVFWCSSA-N. The full InChI is InChI=1S/C24H36FN3O5S/c1-27(2)20-11-7-10-19-18(20)9-8-12-22(19)34(32,33)26-13-5-3-4-6-14-28-15-21(30)23(31)24(25,16-28)17-29/h7-12,21,23,26,29-31H,3-6,13-17H2,1-2H3/t21-,23-,24+/m1/s1.
What are the key properties of 5-(dimethylamino)-N-[6-[(3S,4R,5R)-3-fluoro-4,5-dihydroxy-3-(hydroxymethyl)piperidin-1-yl]hexyl]naphthalene-1-sulfonamide?
5-(dimethylamino)-N-[6-[(3S,4R,5R)-3-fluoro-4,5-dihydroxy-3-(hydroxymethyl)piperidin-1-yl]hexyl]naphthalene-1-sulfonamide has a molecular weight of 497.63 g/mol, XLogP of 1.48, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-N-[6-[(3S,4R,5R)-3-fluoro-4,5-dihydroxy-3-(hydroxymethyl)piperidin-1-yl]hexyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 132555044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).