5-nitro-2-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]benzenesulfonamide

C15H15F3N4O4S2 — CID 133387907

IUPAC5-nitro-2-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCCC(c2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C15H15F3N4O4S2/c16-15(17,18)13-8-27-14(20-13)9-2-1-5-21(7-9)11-4-3-10(22(23)24)6-12(11)28(19,25)26/h3-4,6,8-9H,1-2,5,7H2,(H2,19,25,26)
InChIKeyUZCOACBKOPUBDN-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.10
Rot. Bonds4

About 5-nitro-2-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]benzenesulfonamide

5-nitro-2-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]benzenesulfonamide (PubChem CID 133387907) has the molecular formula C15H15F3N4O4S2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 5-nitro-2-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-nitro-2-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]benzenesulfonamide
PubChem CID133387907
Molecular FormulaC15H15F3N4O4S2
Molecular Weight436.44 g/mol
Exact Mass436.05
IUPAC Name5-nitro-2-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCCC(c2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C15H15F3N4O4S2/c16-15(17,18)13-8-27-14(20-13)9-2-1-5-21(7-9)11-4-3-10(22(23)24)6-12(11)28(19,25)26/h3-4,6,8-9H,1-2,5,7H2,(H2,19,25,26)
InChIKeyUZCOACBKOPUBDN-UHFFFAOYSA-N
XLogP3.10
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

5-nitro-2-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]benzenesulfonamide
CID 40809092
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrobenzenesulfonamide
CID 75370861
2-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 133402902
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide
CID 134032437
3-[(3S)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pyrazine-2-carbonitrile
CID 124890258
2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide
CID 78782987
N,N-dimethyl-4-propan-2-yl-6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,3,5-triazin-2-amine
CID 133421563
6-tert-butyl-2-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 133387898
(3S)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-amine
CID 166174863
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide
CID 26040101
5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzenesulfonamide
CID 133276246
2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitrobenzenesulfonamide
CID 133411795

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]benzenesulfonamide?
The IUPAC name of 5-nitro-2-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]benzenesulfonamide (CID 133387907) is 5-nitro-2-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 5-nitro-2-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]benzenesulfonamide?
The canonical SMILES for 5-nitro-2-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]benzenesulfonamide is NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCCC(c2nc(C(F)(F)F)cs2)C1.
What is the InChIKey of 5-nitro-2-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]benzenesulfonamide?
The InChIKey is UZCOACBKOPUBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O4S2/c16-15(17,18)13-8-27-14(20-13)9-2-1-5-21(7-9)11-4-3-10(22(23)24)6-12(11)28(19,25)26/h3-4,6,8-9H,1-2,5,7H2,(H2,19,25,26).
What are the key properties of 5-nitro-2-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]benzenesulfonamide?
5-nitro-2-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]benzenesulfonamide has a molecular weight of 436.44 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 133387907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).