4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline

C18H23N3O4S2 — CID 9111891

IUPAC4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCc3cccs3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H23N3O4S2/c1-13-8-14(2)12-20(11-13)27(24,25)16-5-6-17(18(9-16)21(22)23)19-10-15-4-3-7-26-15/h3-7,9,13-14,19H,8,10-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyIMCBOPQXQGCEBA-KBPBESRZSA-N
MW409.53 g/mol
LogP3.93
Rot. Bonds6

About 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline

4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline (PubChem CID 9111891) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
PubChem CID9111891
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Name4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCc3cccs3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H23N3O4S2/c1-13-8-14(2)12-20(11-13)27(24,25)16-5-6-17(18(9-16)21(22)23)19-10-15-4-3-7-26-15/h3-7,9,13-14,19H,8,10-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyIMCBOPQXQGCEBA-KBPBESRZSA-N
XLogP3.93
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
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-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline
CID 9280658
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
(3S)-3-[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]-1,3-dihydroindol-2-one
CID 30961571
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(2-nitroanilino)ethanone
CID 110824871
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
4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline
CID 9109339
N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-fluoro-3-methylbenzenesulfonamide
CID 40975220
N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
CID 9282061
4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 9279241
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-nitro-4-(thiophen-2-ylmethylamino)benzenesulfonamide
CID 55346745

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline?
The IUPAC name of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline (CID 9111891) is 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline.
What is the SMILES notation for 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline?
The canonical SMILES for 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCc3cccs3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline?
The InChIKey is IMCBOPQXQGCEBA-KBPBESRZSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-13-8-14(2)12-20(11-13)27(24,25)16-5-6-17(18(9-16)21(22)23)19-10-15-4-3-7-26-15/h3-7,9,13-14,19H,8,10-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline?
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline has a molecular weight of 409.53 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline is sourced from PubChem (CID 9111891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).