5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine

C13H18F3N3O4S2 — CID 133486795

IUPAC5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NCC2CCN(CC(F)(F)F)CC2)s1
InChIInChI=1S/C13H18F3N3O4S2/c1-25(22,23)11-6-10(19(20)21)12(24-11)17-7-9-2-4-18(5-3-9)8-13(14,15)16/h6,9,17H,2-5,7-8H2,1H3
InChIKeyPSVJHCZCLHOINO-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.75
Rot. Bonds6

About 5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine

5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine (PubChem CID 133486795) has the molecular formula C13H18F3N3O4S2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine.

Molecular Properties

Compound Name5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine
PubChem CID133486795
Molecular FormulaC13H18F3N3O4S2
Molecular Weight401.43 g/mol
Exact Mass401.07
IUPAC Name5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NCC2CCN(CC(F)(F)F)CC2)s1
InChIInChI=1S/C13H18F3N3O4S2/c1-25(22,23)11-6-10(19(20)21)12(24-11)17-7-9-2-4-18(5-3-9)8-13(14,15)16/h6,9,17H,2-5,7-8H2,1H3
InChIKeyPSVJHCZCLHOINO-UHFFFAOYSA-N
XLogP2.75
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.75
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

N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133441320
2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline
CID 133486810
4-methyl-5-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridin-2-amine
CID 133486685
1-[(4-chlorophenyl)methyl]-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidin-4-amine
CID 133440607
N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423964
N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133480385
1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one
CID 133423929
5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine
CID 133486624
5-methylsulfonyl-3-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiophen-2-amine
CID 133423768
4-methyl-3-nitro-5-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile
CID 97223248
N-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 122151681
5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine
CID 133440559

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine?
The IUPAC name of 5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine (CID 133486795) is 5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine.
What is the SMILES notation for 5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine?
The canonical SMILES for 5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine is CS(=O)(=O)c1cc([N+](=O)[O-])c(NCC2CCN(CC(F)(F)F)CC2)s1.
What is the InChIKey of 5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine?
The InChIKey is PSVJHCZCLHOINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O4S2/c1-25(22,23)11-6-10(19(20)21)12(24-11)17-7-9-2-4-18(5-3-9)8-13(14,15)16/h6,9,17H,2-5,7-8H2,1H3.
What are the key properties of 5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine?
5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine has a molecular weight of 401.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine is sourced from PubChem (CID 133486795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).