5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine

C19H18N2O4S2 — CID 133424163

IUPAC5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine
SMILESCC(Nc1sc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H18N2O4S2/c1-13(14-8-10-16(11-9-14)15-6-4-3-5-7-15)20-19-17(21(22)23)12-18(26-19)27(2,24)25/h3-13,20H,1-2H3
InChIKeyQMFAQJNTLGHGIX-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.90
Rot. Bonds6

About 5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine

5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine (PubChem CID 133424163) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine.

Molecular Properties

Compound Name5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine
PubChem CID133424163
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC Name5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine
SMILESCC(Nc1sc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H18N2O4S2/c1-13(14-8-10-16(11-9-14)15-6-4-3-5-7-15)20-19-17(21(22)23)12-18(26-19)27(2,24)25/h3-13,20H,1-2H3
InChIKeyQMFAQJNTLGHGIX-UHFFFAOYSA-N
XLogP4.90
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.90
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'}

Analyze 5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3-chlorophenyl)ethyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440448
5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine
CID 133451144
5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine
CID 133440724
N-[4-(1-methylpyrrol-2-yl)butan-2-yl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133441606
N-(4-cyclopropylbutan-2-yl)-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133480385
N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440508
5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine
CID 133467183
1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine
CID 133423564
N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423468
N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440760
N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423964
5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine
CID 75476733

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine?
The IUPAC name of 5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine (CID 133424163) is 5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine.
What is the SMILES notation for 5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine?
The canonical SMILES for 5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine is CC(Nc1sc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine?
The InChIKey is QMFAQJNTLGHGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c1-13(14-8-10-16(11-9-14)15-6-4-3-5-7-15)20-19-17(21(22)23)12-18(26-19)27(2,24)25/h3-13,20H,1-2H3.
What are the key properties of 5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine?
5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine has a molecular weight of 402.50 g/mol, XLogP of 4.90, 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-(4-phenylphenyl)ethyl]thiophen-2-amine is sourced from PubChem (CID 133424163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).