4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline

C22H27N5O4S — CID 31257263

IUPAC4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCCc3cn4ccccc4n3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H27N5O4S/c1-16-11-17(2)14-26(13-16)32(30,31)19-6-7-20(21(12-19)27(28)29)23-9-8-18-15-25-10-4-3-5-22(25)24-18/h3-7,10,12,15-17,23H,8-9,11,13-14H2,1-2H3/t16-,17+
InChIKeyGLGNFULNBVNSSG-CALCHBBNSA-N
MW457.56 g/mol
LogP3.56
Rot. Bonds7

About 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline

4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline (PubChem CID 31257263) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline.

Molecular Properties

Compound Name4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline
PubChem CID31257263
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCCc3cn4ccccc4n3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H27N5O4S/c1-16-11-17(2)14-26(13-16)32(30,31)19-6-7-20(21(12-19)27(28)29)23-9-8-18-15-25-10-4-3-5-22(25)24-18/h3-7,10,12,15-17,23H,8-9,11,13-14H2,1-2H3/t16-,17+
InChIKeyGLGNFULNBVNSSG-CALCHBBNSA-N
XLogP3.56
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline
CID 31257261
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine
CID 9280789
4-(2-imidazo[1,2-a]pyridin-2-ylethylamino)-3-nitrobenzamide
CID 31257184
(3S)-3-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]-1,3-dihydroindol-2-one
CID 30961571
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline
CID 9280658
N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methyl-8-nitroquinolin-4-amine
CID 133436471
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 9111891
4-chloro-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-nitroaniline
CID 60631945
2-[3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 51957189
4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol
CID 51965559
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone
CID 110824871
2-[[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 24528669

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline?
The IUPAC name of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline (CID 31257263) is 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline.
What is the SMILES notation for 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline?
The canonical SMILES for 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCCc3cn4ccccc4n3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline?
The InChIKey is GLGNFULNBVNSSG-CALCHBBNSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-16-11-17(2)14-26(13-16)32(30,31)19-6-7-20(21(12-19)27(28)29)23-9-8-18-15-25-10-4-3-5-22(25)24-18/h3-7,10,12,15-17,23H,8-9,11,13-14H2,1-2H3/t16-,17+.
What are the key properties of 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline?
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline has a molecular weight of 457.56 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-nitroaniline is sourced from PubChem (CID 31257263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).