N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine

C12H18N2O4S2 — CID 133480385

IUPACN-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCC(CCC1CC1)Nc1sc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4S2/c1-8(3-4-9-5-6-9)13-12-10(14(15)16)7-11(19-12)20(2,17)18/h7-9,13H,3-6H2,1-2H3
InChIKeyXTYZOTGUEZDRAW-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.05
Rot. Bonds7

About N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine

N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine (PubChem CID 133480385) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine.

Molecular Properties

Compound NameN-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine
PubChem CID133480385
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC NameN-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCC(CCC1CC1)Nc1sc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4S2/c1-8(3-4-9-5-6-9)13-12-10(14(15)16)7-11(19-12)20(2,17)18/h7-9,13H,3-6H2,1-2H3
InChIKeyXTYZOTGUEZDRAW-UHFFFAOYSA-N
XLogP3.05
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.05
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

5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine
CID 133451144
N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133441606
N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423964
N-(2-cyclopropylethyl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80747604
3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]azepan-2-one
CID 133441188
5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine
CID 133486795
5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine
CID 133424163
N-[(1R,2R)-2-ethoxycyclohexyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 122151681
2,2,5,5-tetramethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)oxolan-3-amine
CID 133439540
N-[1-(3-chlorophenyl)ethyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440448
1-[(4-chlorophenyl)methyl]-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidin-4-amine
CID 133440607
5-amino-N-(1-cyclopropylpropan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80747514

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine?
The IUPAC name of N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine (CID 133480385) is N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine.
What is the SMILES notation for N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine?
The canonical SMILES for N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine is CC(CCC1CC1)Nc1sc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine?
The InChIKey is XTYZOTGUEZDRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-8(3-4-9-5-6-9)13-12-10(14(15)16)7-11(19-12)20(2,17)18/h7-9,13H,3-6H2,1-2H3.
What are the key properties of N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine?
N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine has a molecular weight of 318.42 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine is sourced from PubChem (CID 133480385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).