5-methylsulfonyl-3-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiophen-2-amine

C11H10F3N3O4S3 — CID 133423768

IUPAC5-methylsulfonyl-3-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiophen-2-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NCCc2nc(C(F)(F)F)cs2)s1
InChIInChI=1S/C11H10F3N3O4S3/c1-24(20,21)9-4-6(17(18)19)10(23-9)15-3-2-8-16-7(5-22-8)11(12,13)14/h4-5,15H,2-3H2,1H3
InChIKeyZDAYZXRTOCUTBT-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.19
Rot. Bonds6

About 5-methylsulfonyl-3-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiophen-2-amine

5-methylsulfonyl-3-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiophen-2-amine (PubChem CID 133423768) has the molecular formula C11H10F3N3O4S3 and a molecular weight of 401.41 g/mol. Its IUPAC name is 5-methylsulfonyl-3-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiophen-2-amine.

Molecular Properties

Compound Name5-methylsulfonyl-3-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiophen-2-amine
PubChem CID133423768
Molecular FormulaC11H10F3N3O4S3
Molecular Weight401.41 g/mol
Exact Mass400.98
IUPAC Name5-methylsulfonyl-3-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiophen-2-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NCCc2nc(C(F)(F)F)cs2)s1
InChIInChI=1S/C11H10F3N3O4S3/c1-24(20,21)9-4-6(17(18)19)10(23-9)15-3-2-8-16-7(5-22-8)11(12,13)14/h4-5,15H,2-3H2,1H3
InChIKeyZDAYZXRTOCUTBT-UHFFFAOYSA-N
XLogP3.19
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine
CID 75476733
5-nitro-2-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine
CID 71995796
5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine
CID 133486795
1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one
CID 133423929
5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine
CID 133451144
N-tert-butyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide
CID 80746901
N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440508
N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423468
N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440796
5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
CID 80731137
5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine
CID 133440724
N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423964

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-3-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiophen-2-amine?
The IUPAC name of 5-methylsulfonyl-3-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiophen-2-amine (CID 133423768) is 5-methylsulfonyl-3-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiophen-2-amine.
What is the SMILES notation for 5-methylsulfonyl-3-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiophen-2-amine?
The canonical SMILES for 5-methylsulfonyl-3-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiophen-2-amine is CS(=O)(=O)c1cc([N+](=O)[O-])c(NCCc2nc(C(F)(F)F)cs2)s1.
What is the InChIKey of 5-methylsulfonyl-3-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiophen-2-amine?
The InChIKey is ZDAYZXRTOCUTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O4S3/c1-24(20,21)9-4-6(17(18)19)10(23-9)15-3-2-8-16-7(5-22-8)11(12,13)14/h4-5,15H,2-3H2,1H3.
What are the key properties of 5-methylsulfonyl-3-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiophen-2-amine?
5-methylsulfonyl-3-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiophen-2-amine has a molecular weight of 401.41 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-3-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiophen-2-amine is sourced from PubChem (CID 133423768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).