3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine

C16H25N3O5S — CID 120712468

IUPAC3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC(OCCCN)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O5S/c1-12-4-5-13(2)16(15(12)19(20)21)25(22,23)18-9-6-14(7-10-18)24-11-3-8-17/h4-5,14H,3,6-11,17H2,1-2H3
InChIKeyACHGHPXLRKJNDV-UHFFFAOYSA-N
MW371.46 g/mol
LogP1.73
Rot. Bonds7

About 3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine

3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine (PubChem CID 120712468) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
PubChem CID120712468
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC Name3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC(OCCCN)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O5S/c1-12-4-5-13(2)16(15(12)19(20)21)25(22,23)18-9-6-14(7-10-18)24-11-3-8-17/h4-5,14H,3,6-11,17H2,1-2H3
InChIKeyACHGHPXLRKJNDV-UHFFFAOYSA-N
XLogP1.73
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992733
3-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992686
3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992677
3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 120712446
N-(cyclopropylmethyl)-1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-amine
CID 120711464
3-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992878
3-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992630
3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 79736720
3-[1-(2-methyl-5-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 79736390
3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992789
3-[1-(8-methylquinolin-5-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992673
3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711838

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine?
The IUPAC name of 3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine (CID 120712468) is 3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine?
The canonical SMILES for 3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine is Cc1ccc(C)c(S(=O)(=O)N2CCC(OCCCN)CC2)c1[N+](=O)[O-].
What is the InChIKey of 3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine?
The InChIKey is ACHGHPXLRKJNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5S/c1-12-4-5-13(2)16(15(12)19(20)21)25(22,23)18-9-6-14(7-10-18)24-11-3-8-17/h4-5,14H,3,6-11,17H2,1-2H3.
What are the key properties of 3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine?
3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine has a molecular weight of 371.46 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine is sourced from PubChem (CID 120712468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).