5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine

C11H13N3O4S2 — CID 75476733

IUPAC5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NCCc2ccc[nH]2)s1
InChIInChI=1S/C11H13N3O4S2/c1-20(17,18)10-7-9(14(15)16)11(19-10)13-6-4-8-3-2-5-12-8/h2-3,5,7,12-13H,4,6H2,1H3
InChIKeyRIFINZRLZDZWMT-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.04
Rot. Bonds6

About 5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine

5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine (PubChem CID 75476733) has the molecular formula C11H13N3O4S2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine.

Molecular Properties

Compound Name5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine
PubChem CID75476733
Molecular FormulaC11H13N3O4S2
Molecular Weight315.38 g/mol
Exact Mass315.03
IUPAC Name5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NCCc2ccc[nH]2)s1
InChIInChI=1S/C11H13N3O4S2/c1-20(17,18)10-7-9(14(15)16)11(19-10)13-6-4-8-3-2-5-12-8/h2-3,5,7,12-13H,4,6H2,1H3
InChIKeyRIFINZRLZDZWMT-UHFFFAOYSA-N
XLogP2.04
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
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-phenylcyclopropyl)methyl]thiophen-2-amine
CID 133440724
5-methylsulfonyl-3-nitro-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiophen-2-amine
CID 133423768
5-[[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]methyl]-1,3-dihydrobenzimidazol-2-one
CID 133453437
5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine
CID 133451144
1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine
CID 133423564
1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one
CID 133423929
N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440760
5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide
CID 80744740
5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine
CID 133424190
5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine
CID 133440559

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine?
The IUPAC name of 5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine (CID 75476733) is 5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine.
What is the SMILES notation for 5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine?
The canonical SMILES for 5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine is CS(=O)(=O)c1cc([N+](=O)[O-])c(NCCc2ccc[nH]2)s1.
What is the InChIKey of 5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine?
The InChIKey is RIFINZRLZDZWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S2/c1-20(17,18)10-7-9(14(15)16)11(19-10)13-6-4-8-3-2-5-12-8/h2-3,5,7,12-13H,4,6H2,1H3.
What are the key properties of 5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine?
5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine has a molecular weight of 315.38 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine is sourced from PubChem (CID 75476733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).