4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline

C14H21N3O4S — CID 9280658

IUPAC4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline
SMILESCNc1ccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4S/c1-10-6-11(2)9-16(8-10)22(20,21)12-4-5-13(15-3)14(7-12)17(18)19/h4-5,7,10-11,15H,6,8-9H2,1-3H3/t10-,11+
InChIKeyCBQPWFVKEUZLQW-PHIMTYICSA-N
MW327.41 g/mol
LogP2.30
Rot. Bonds4

About 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline

4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline (PubChem CID 9280658) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline
PubChem CID9280658
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline
SMILESCNc1ccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4S/c1-10-6-11(2)9-16(8-10)22(20,21)12-4-5-13(15-3)14(7-12)17(18)19/h4-5,7,10-11,15H,6,8-9H2,1-3H3/t10-,11+
InChIKeyCBQPWFVKEUZLQW-PHIMTYICSA-N
XLogP2.30
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine
CID 9280789
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-(furan-2-yl)ethyl]-2-nitroaniline
CID 9026431
N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-fluoro-3-methylbenzenesulfonamide
CID 40975220
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 9111891
N-methyl-2-nitro-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 62157480
4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 9279241
3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid
CID 166237594
(3S)-3-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]-1,3-dihydroindol-2-one
CID 30961571
N-cyclopropyl-1-[4-(methylamino)-3-nitrophenyl]sulfonylpiperidine-4-carboxamide
CID 9145817
2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroanilino]-N,N-dimethylacetamide
CID 9110009
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline
CID 31257263
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline
CID 31257261

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline?
The IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline (CID 9280658) is 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline?
The canonical SMILES for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline is CNc1ccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline?
The InChIKey is CBQPWFVKEUZLQW-PHIMTYICSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-10-6-11(2)9-16(8-10)22(20,21)12-4-5-13(15-3)14(7-12)17(18)19/h4-5,7,10-11,15H,6,8-9H2,1-3H3/t10-,11+.
What are the key properties of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline?
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline has a molecular weight of 327.41 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline is sourced from PubChem (CID 9280658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).