N-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine

C13H20N2O5S2 — CID 122151681

IUPACN-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCCO[C@@H]1CCCC[C@H]1Nc1sc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O5S2/c1-3-20-11-7-5-4-6-9(11)14-13-10(15(16)17)8-12(21-13)22(2,18)19/h8-9,11,14H,3-7H2,1-2H3/t9-,11-/m1/s1
InChIKeyGWLMUBWZGILOML-MWLCHTKSSA-N
MW348.45 g/mol
LogP2.82
Rot. Bonds6

About N-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine

N-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine (PubChem CID 122151681) has the molecular formula C13H20N2O5S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine.

Molecular Properties

Compound NameN-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
PubChem CID122151681
Molecular FormulaC13H20N2O5S2
Molecular Weight348.45 g/mol
Exact Mass348.08
IUPAC NameN-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCCO[C@@H]1CCCC[C@H]1Nc1sc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O5S2/c1-3-20-11-7-5-4-6-9(11)14-13-10(15(16)17)8-12(21-13)22(2,18)19/h8-9,11,14H,3-7H2,1-2H3/t9-,11-/m1/s1
InChIKeyGWLMUBWZGILOML-MWLCHTKSSA-N
XLogP2.82
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.82
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-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423964
3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]azepan-2-one
CID 133441188
5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine
CID 133451144
N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133480385
2,2,5,5-tetramethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)oxolan-3-amine
CID 133439540
1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one
CID 133423929
5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine
CID 133486795
1-[(4-chlorophenyl)methyl]-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidin-4-amine
CID 133440607
N-cyclopentyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80746261
2-(ethoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
CID 167810078
5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine
CID 133440724
N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80746371

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The IUPAC name of N-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine (CID 122151681) is N-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine.
What is the SMILES notation for N-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The canonical SMILES for N-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine is CCO[C@@H]1CCCC[C@H]1Nc1sc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The InChIKey is GWLMUBWZGILOML-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H20N2O5S2/c1-3-20-11-7-5-4-6-9(11)14-13-10(15(16)17)8-12(21-13)22(2,18)19/h8-9,11,14H,3-7H2,1-2H3/t9-,11-/m1/s1.
What are the key properties of N-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
N-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine has a molecular weight of 348.45 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine is sourced from PubChem (CID 122151681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).