N-[(1-acetylpiperidin-4-ylidene)amino]-4-methyl-3-nitrobenzenesulfonamide

C14H18N4O5S — CID 4186863

IUPACN-[(1-acetylpiperidin-4-ylidene)amino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCC(=O)N1CCC(=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H18N4O5S/c1-10-3-4-13(9-14(10)18(20)21)24(22,23)16-15-12-5-7-17(8-6-12)11(2)19/h3-4,9,16H,5-8H2,1-2H3
InChIKeyRCNHQVKSANOQIV-UHFFFAOYSA-N
MW354.39 g/mol
LogP1.18
Rot. Bonds4

About N-[(1-acetylpiperidin-4-ylidene)amino]-4-methyl-3-nitrobenzenesulfonamide

N-[(1-acetylpiperidin-4-ylidene)amino]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 4186863) has the molecular formula C14H18N4O5S and a molecular weight of 354.39 g/mol. Its IUPAC name is N-[(1-acetylpiperidin-4-ylidene)amino]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-acetylpiperidin-4-ylidene)amino]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID4186863
Molecular FormulaC14H18N4O5S
Molecular Weight354.39 g/mol
Exact Mass354.10
IUPAC NameN-[(1-acetylpiperidin-4-ylidene)amino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCC(=O)N1CCC(=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H18N4O5S/c1-10-3-4-13(9-14(10)18(20)21)24(22,23)16-15-12-5-7-17(8-6-12)11(2)19/h3-4,9,16H,5-8H2,1-2H3
InChIKeyRCNHQVKSANOQIV-UHFFFAOYSA-N
XLogP1.18
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

1-[(4-Methyl-3-nitrophenyl)sulfonyl]piperidine-4-carboxamide
CID 2836756
N-(2-{[(4-methyl-3-nitrophenyl)sulfonyl]amino}ethyl)acetamide
CID 15997409
4-Methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 2842628
2-Methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 2836761
Ethyl 4-[(4-methyl-3-nitrophenyl)sulfonyl]piperazinecarboxylate
CID 3136290
N-[(1-acetylpiperidin-4-ylidene)amino]-3-nitrobenzenesulfonamide
CID 4103077
Ethyl 4-[(3-nitrophenyl)sulfonylhydrazinylidene]piperidine-1-carboxylate
CID 4121074
1-Ethyl-4-[(4-methyl-3-nitrophenyl)sulfonyl]piperazine
CID 2957314
1-Methyl-4-[(4-methyl-3-nitrophenyl)sulfonyl]piperazine
CID 2842724
Ethyl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945546
4-methyl-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzenesulfonamide
CID 172434989
1-[(4-Methyl-3-nitrobenzene)sulfonyl]piperidine
CID 2836742

Frequently Asked Questions

What is the IUPAC name of N-[(1-acetylpiperidin-4-ylidene)amino]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(1-acetylpiperidin-4-ylidene)amino]-4-methyl-3-nitrobenzenesulfonamide (CID 4186863) is N-[(1-acetylpiperidin-4-ylidene)amino]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1-acetylpiperidin-4-ylidene)amino]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1-acetylpiperidin-4-ylidene)amino]-4-methyl-3-nitrobenzenesulfonamide is CC(=O)N1CCC(=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[(1-acetylpiperidin-4-ylidene)amino]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is RCNHQVKSANOQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O5S/c1-10-3-4-13(9-14(10)18(20)21)24(22,23)16-15-12-5-7-17(8-6-12)11(2)19/h3-4,9,16H,5-8H2,1-2H3.
What are the key properties of N-[(1-acetylpiperidin-4-ylidene)amino]-4-methyl-3-nitrobenzenesulfonamide?
N-[(1-acetylpiperidin-4-ylidene)amino]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 354.39 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-acetylpiperidin-4-ylidene)amino]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4186863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).