4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide

C13H20N4O4S — CID 136585433

IUPAC4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide
SMILESCCN1CCC[C@H](Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H20N4O4S/c1-2-16-7-3-4-10(9-16)15-12-6-5-11(22(14,20)21)8-13(12)17(18)19/h5-6,8,10,15H,2-4,7,9H2,1H3,(H2,14,20,21)/t10-/m0/s1
InChIKeyUPPLFKKZBUNUKB-JTQLQIEISA-N
MW328.39 g/mol
LogP1.14
Rot. Bonds5

About 4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide

4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 136585433) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide
PubChem CID136585433
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Name4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide
SMILESCCN1CCC[C@H](Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H20N4O4S/c1-2-16-7-3-4-10(9-16)15-12-6-5-11(22(14,20)21)8-13(12)17(18)19/h5-6,8,10,15H,2-4,7,9H2,1H3,(H2,14,20,21)/t10-/m0/s1
InChIKeyUPPLFKKZBUNUKB-JTQLQIEISA-N
XLogP1.14
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.14
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

4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid
CID 61478265
1-N-(1-ethylpiperidin-3-yl)-4-methylsulfonylbenzene-1,2-diamine
CID 61476242
2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile
CID 61171760
3-nitro-4-[[3-(trifluoromethyl)cyclohexyl]amino]benzenesulfonamide
CID 55516517
4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide
CID 11938968
1-ethyl-N-(1-methyl-4-nitropyrazol-3-yl)piperidin-3-amine
CID 103079772
4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 9186979
1-ethyl-N-(4-ethylsulfonylphenyl)piperidin-3-amine
CID 61170389
(3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine
CID 94825818
tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate
CID 67126474
4-chloro-2-[[(3S)-3-(2,4-dinitroanilino)piperidin-1-yl]methyl]phenol
CID 97010889
1-ethyl-N-(4-iodo-2-nitrophenyl)piperidin-4-amine
CID 60970857

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide (CID 136585433) is 4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide is CCN1CCC[C@H](Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is UPPLFKKZBUNUKB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-2-16-7-3-4-10(9-16)15-12-6-5-11(22(14,20)21)8-13(12)17(18)19/h5-6,8,10,15H,2-4,7,9H2,1H3,(H2,14,20,21)/t10-/m0/s1.
What are the key properties of 4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide?
4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 328.39 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 136585433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).