3-amino-N-[[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide

C17H26N4O5S — CID 120584481

IUPAC3-amino-N-[[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide
SMILESCc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CCCCC2CNC(=O)CCN)c1C
InChIInChI=1S/C17H26N4O5S/c1-12-6-7-15(21(23)24)17(13(12)2)27(25,26)20-10-4-3-5-14(20)11-19-16(22)8-9-18/h6-7,14H,3-5,8-11,18H2,1-2H3,(H,19,22)
InChIKeyVXSKULYJZRPUMO-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.22
Rot. Bonds7

About 3-amino-N-[[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide

3-amino-N-[[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide (PubChem CID 120584481) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-amino-N-[[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide
PubChem CID120584481
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC Name3-amino-N-[[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide
SMILESCc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CCCCC2CNC(=O)CCN)c1C
InChIInChI=1S/C17H26N4O5S/c1-12-6-7-15(21(23)24)17(13(12)2)27(25,26)20-10-4-3-5-14(20)11-19-16(22)8-9-18/h6-7,14H,3-5,8-11,18H2,1-2H3,(H,19,22)
InChIKeyVXSKULYJZRPUMO-UHFFFAOYSA-N
XLogP1.22
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[[1-(3-methyl-4-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584617
3-amino-N-[[1-(benzenesulfonyl)piperidin-2-yl]methyl]propanamide
CID 120584763
3-amino-N-[[1-(2,6-dichlorophenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride
CID 120584768
3-amino-N-[[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584695
3-amino-N-[[1-(2-methoxy-4,6-dimethylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120713493
3-amino-N-[[1-[(4-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911335
methyl 4-[2-[(3-aminopropanoylamino)methyl]piperidin-1-yl]sulfonyl-2-methylbenzoate
CID 120584747
3-amino-N-[[1-(3,4-diethylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584507
3-amino-N-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584705
3-amino-N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120584572
3-amino-N-[[1-(2,5-dimethylfuran-3-yl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584439
3-amino-N-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584641

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide?
The IUPAC name of 3-amino-N-[[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide (CID 120584481) is 3-amino-N-[[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide.
What is the SMILES notation for 3-amino-N-[[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide?
The canonical SMILES for 3-amino-N-[[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide is Cc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CCCCC2CNC(=O)CCN)c1C.
What is the InChIKey of 3-amino-N-[[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide?
The InChIKey is VXSKULYJZRPUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-12-6-7-15(21(23)24)17(13(12)2)27(25,26)20-10-4-3-5-14(20)11-19-16(22)8-9-18/h6-7,14H,3-5,8-11,18H2,1-2H3,(H,19,22).
What are the key properties of 3-amino-N-[[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide?
3-amino-N-[[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide has a molecular weight of 398.49 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide is sourced from PubChem (CID 120584481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).