5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine

C15H16N2O4S2 — CID 133440724

IUPAC5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NCC2(c3ccccc3)CC2)s1
InChIInChI=1S/C15H16N2O4S2/c1-23(20,21)13-9-12(17(18)19)14(22-13)16-10-15(7-8-15)11-5-3-2-4-6-11/h2-6,9,16H,7-8,10H2,1H3
InChIKeyLLPPKEUFVZVFLS-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.20
Rot. Bonds6

About 5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine

5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine (PubChem CID 133440724) has the molecular formula C15H16N2O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine.

Molecular Properties

Compound Name5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine
PubChem CID133440724
Molecular FormulaC15H16N2O4S2
Molecular Weight352.44 g/mol
Exact Mass352.06
IUPAC Name5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NCC2(c3ccccc3)CC2)s1
InChIInChI=1S/C15H16N2O4S2/c1-23(20,21)13-9-12(17(18)19)14(22-13)16-10-15(7-8-15)11-5-3-2-4-6-11/h2-6,9,16H,7-8,10H2,1H3
InChIKeyLLPPKEUFVZVFLS-UHFFFAOYSA-N
XLogP3.20
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.20
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

N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440508
N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423468
5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine
CID 133424163
5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine
CID 75476733
5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine
CID 133440559
1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine
CID 133423564
5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide
CID 80744740
N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440760
5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine
CID 133451144
3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline
CID 133393270
5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine
CID 133424190
3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide
CID 16962174

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine?
The IUPAC name of 5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine (CID 133440724) is 5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine.
What is the SMILES notation for 5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine?
The canonical SMILES for 5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine is CS(=O)(=O)c1cc([N+](=O)[O-])c(NCC2(c3ccccc3)CC2)s1.
What is the InChIKey of 5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine?
The InChIKey is LLPPKEUFVZVFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S2/c1-23(20,21)13-9-12(17(18)19)14(22-13)16-10-15(7-8-15)11-5-3-2-4-6-11/h2-6,9,16H,7-8,10H2,1H3.
What are the key properties of 5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine?
5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine has a molecular weight of 352.44 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine is sourced from PubChem (CID 133440724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).