N-(3-aminopropyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonamide

C16H27N3O4S2 — CID 119962294

IUPACN-(3-aminopropyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(S(=O)(=O)NCCCN)cc2)C1
InChIInChI=1S/C16H27N3O4S2/c1-13-10-14(2)12-19(11-13)25(22,23)16-6-4-15(5-7-16)24(20,21)18-9-3-8-17/h4-7,13-14,18H,3,8-12,17H2,1-2H3
InChIKeyZYNUONGIQXHFCX-UHFFFAOYSA-N
MW389.54 g/mol
LogP0.98
Rot. Bonds7

About N-(3-aminopropyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonamide

N-(3-aminopropyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonamide (PubChem CID 119962294) has the molecular formula C16H27N3O4S2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonamide
PubChem CID119962294
Molecular FormulaC16H27N3O4S2
Molecular Weight389.54 g/mol
Exact Mass389.14
IUPAC NameN-(3-aminopropyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(S(=O)(=O)NCCCN)cc2)C1
InChIInChI=1S/C16H27N3O4S2/c1-13-10-14(2)12-19(11-13)25(22,23)16-6-4-15(5-7-16)24(20,21)18-9-3-8-17/h4-7,13-14,18H,3,8-12,17H2,1-2H3
InChIKeyZYNUONGIQXHFCX-UHFFFAOYSA-N
XLogP0.98
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 119973313
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 94176618
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
CID 50987777
3,5-dimethyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 17441399
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
3-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60846371
1-N-(3-aminopropyl)-4-N-cyclopropylbenzene-1,4-disulfonamide
CID 119962220
1-(4-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 2950793
N-(3-aminopropyl)-4-ethylbenzenesulfonamide
CID 28754062
N-butyl-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 9414256
(3R,5R)-3,5-dimethyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 902590

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonamide (CID 119962294) is N-(3-aminopropyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonamide is CC1CC(C)CN(S(=O)(=O)c2ccc(S(=O)(=O)NCCCN)cc2)C1.
What is the InChIKey of N-(3-aminopropyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonamide?
The InChIKey is ZYNUONGIQXHFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4S2/c1-13-10-14(2)12-19(11-13)25(22,23)16-6-4-15(5-7-16)24(20,21)18-9-3-8-17/h4-7,13-14,18H,3,8-12,17H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonamide?
N-(3-aminopropyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonamide has a molecular weight of 389.54 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 119962294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).