3-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-N,N-diethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide

C19H30N3O3S2+ — CID 7399751

IUPAC3-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-N,N-diethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(=S)n(C[NH+]3C[C@@H](C)C[C@H](C)C3)c2c1
InChIInChI=1S/C19H29N3O3S2/c1-5-21(6-2)27(23,24)16-7-8-18-17(10-16)22(19(26)25-18)13-20-11-14(3)9-15(4)12-20/h7-8,10,14-15H,5-6,9,11-13H2,1-4H3/p+1/t14-,15-/m0/s1
InChIKeyXNCVVVYCTMUPDD-GJZGRUSLSA-O
MW412.60 g/mol
LogP2.51
Rot. Bonds6

About 3-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-N,N-diethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide

3-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-N,N-diethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide (PubChem CID 7399751) has the molecular formula C19H30N3O3S2+ and a molecular weight of 412.60 g/mol. Its IUPAC name is 3-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-N,N-diethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name3-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-N,N-diethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide
PubChem CID7399751
Molecular FormulaC19H30N3O3S2+
Molecular Weight412.60 g/mol
Exact Mass412.17
IUPAC Name3-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-N,N-diethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(=S)n(C[NH+]3C[C@@H](C)C[C@H](C)C3)c2c1
InChIInChI=1S/C19H29N3O3S2/c1-5-21(6-2)27(23,24)16-7-8-18-17(10-16)22(19(26)25-18)13-20-11-14(3)9-15(4)12-20/h7-8,10,14-15H,5-6,9,11-13H2,1-4H3/p+1/t14-,15-/m0/s1
InChIKeyXNCVVVYCTMUPDD-GJZGRUSLSA-O
XLogP2.51
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-ethylsulfonyl-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione
CID 2361031
3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione
CID 2361103
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 7392316
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 20861524
N,N-diethyl-3-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 7911077
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 7803545
2-chloro-5-(diethylsulfamoyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 46470054
N,N-diethyl-4-methyl-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 110758990
4-(2,6-dimethylpiperidin-1-yl)sulfonyl-N,N-diethylbenzenesulfonamide
CID 3226861
1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119239
3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 29154696

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-N,N-diethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 3-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-N,N-diethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide (CID 7399751) is 3-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-N,N-diethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 3-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-N,N-diethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 3-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-N,N-diethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2oc(=S)n(C[NH+]3C[C@@H](C)C[C@H](C)C3)c2c1.
What is the InChIKey of 3-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-N,N-diethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide?
The InChIKey is XNCVVVYCTMUPDD-GJZGRUSLSA-O. The full InChI is InChI=1S/C19H29N3O3S2/c1-5-21(6-2)27(23,24)16-7-8-18-17(10-16)22(19(26)25-18)13-20-11-14(3)9-15(4)12-20/h7-8,10,14-15H,5-6,9,11-13H2,1-4H3/p+1/t14-,15-/m0/s1.
What are the key properties of 3-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-N,N-diethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide?
3-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-N,N-diethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide has a molecular weight of 412.60 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-N,N-diethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 7399751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).