3-amino-N-[[1-(3-methyl-4-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide

C16H24N4O5S — CID 120584617

IUPAC3-amino-N-[[1-(3-methyl-4-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide
SMILESCc1cc(S(=O)(=O)N2CCCCC2CNC(=O)CCN)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O5S/c1-12-10-14(5-6-15(12)20(22)23)26(24,25)19-9-3-2-4-13(19)11-18-16(21)7-8-17/h5-6,10,13H,2-4,7-9,11,17H2,1H3,(H,18,21)
InChIKeyZSBHZCQADCFMJB-UHFFFAOYSA-N
MW384.46 g/mol
LogP0.91
Rot. Bonds7

About 3-amino-N-[[1-(3-methyl-4-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide

3-amino-N-[[1-(3-methyl-4-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide (PubChem CID 120584617) has the molecular formula C16H24N4O5S and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-amino-N-[[1-(3-methyl-4-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[[1-(3-methyl-4-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide
PubChem CID120584617
Molecular FormulaC16H24N4O5S
Molecular Weight384.46 g/mol
Exact Mass384.15
IUPAC Name3-amino-N-[[1-(3-methyl-4-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide
SMILESCc1cc(S(=O)(=O)N2CCCCC2CNC(=O)CCN)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O5S/c1-12-10-14(5-6-15(12)20(22)23)26(24,25)19-9-3-2-4-13(19)11-18-16(21)7-8-17/h5-6,10,13H,2-4,7-9,11,17H2,1H3,(H,18,21)
InChIKeyZSBHZCQADCFMJB-UHFFFAOYSA-N
XLogP0.91
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 50.91
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-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584481
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-(3,4-dimethoxyphenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584641
3-amino-N-[[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584695
3-amino-N-[[1-(benzenesulfonyl)piperidin-2-yl]methyl]propanamide
CID 120584763
3-amino-N-[(1-naphthalen-2-ylsulfonylpiperidin-2-yl)methyl]propanamide;hydrochloride
CID 120584760
3-amino-N-[[1-(3-chlorophenyl)sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride
CID 120584700
3-amino-N-[[1-(2-methoxy-4,6-dimethylphenyl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120713493
3-amino-N-[[1-[4-(2-methoxyethyl)phenyl]sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride
CID 120584602
3-amino-N-[[1-(2,5-dimethylfuran-3-yl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584439
3-amino-N-[[1-[(4-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911335

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-(3-methyl-4-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide?
The IUPAC name of 3-amino-N-[[1-(3-methyl-4-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide (CID 120584617) is 3-amino-N-[[1-(3-methyl-4-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide.
What is the SMILES notation for 3-amino-N-[[1-(3-methyl-4-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide?
The canonical SMILES for 3-amino-N-[[1-(3-methyl-4-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide is Cc1cc(S(=O)(=O)N2CCCCC2CNC(=O)CCN)ccc1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-[[1-(3-methyl-4-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide?
The InChIKey is ZSBHZCQADCFMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5S/c1-12-10-14(5-6-15(12)20(22)23)26(24,25)19-9-3-2-4-13(19)11-18-16(21)7-8-17/h5-6,10,13H,2-4,7-9,11,17H2,1H3,(H,18,21).
What are the key properties of 3-amino-N-[[1-(3-methyl-4-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide?
3-amino-N-[[1-(3-methyl-4-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide has a molecular weight of 384.46 g/mol, XLogP of 0.91, 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-(3-methyl-4-nitrophenyl)sulfonylpiperidin-2-yl]methyl]propanamide is sourced from PubChem (CID 120584617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).