5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine

C15H19N3O4S3 — CID 133424190

IUPAC5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NCC(c2cccs2)N2CCCC2)s1
InChIInChI=1S/C15H19N3O4S3/c1-25(21,22)14-9-11(18(19)20)15(24-14)16-10-12(13-5-4-8-23-13)17-6-2-3-7-17/h4-5,8-9,12,16H,2-3,6-7,10H2,1H3
InChIKeyMADOOMWFCZSBHE-UHFFFAOYSA-N
MW401.54 g/mol
LogP3.37
Rot. Bonds7

About 5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine

5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine (PubChem CID 133424190) has the molecular formula C15H19N3O4S3 and a molecular weight of 401.54 g/mol. Its IUPAC name is 5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine.

Molecular Properties

Compound Name5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine
PubChem CID133424190
Molecular FormulaC15H19N3O4S3
Molecular Weight401.54 g/mol
Exact Mass401.05
IUPAC Name5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NCC(c2cccs2)N2CCCC2)s1
InChIInChI=1S/C15H19N3O4S3/c1-25(21,22)14-9-11(18(19)20)15(24-14)16-10-12(13-5-4-8-23-13)17-6-2-3-7-17/h4-5,8-9,12,16H,2-3,6-7,10H2,1H3
InChIKeyMADOOMWFCZSBHE-UHFFFAOYSA-N
XLogP3.37
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-3-nitrothiophen-2-amine
CID 97253849
N,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide
CID 55346965
4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrobenzenesulfonamide
CID 18285810
4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide
CID 78786890
1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine
CID 133423564
5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine
CID 133440724
5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine
CID 133451144
1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one
CID 133423929
5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine
CID 133440559
1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone
CID 18084825
N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423468
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-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine?
The IUPAC name of 5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine (CID 133424190) is 5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine.
What is the SMILES notation for 5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine?
The canonical SMILES for 5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine is CS(=O)(=O)c1cc([N+](=O)[O-])c(NCC(c2cccs2)N2CCCC2)s1.
What is the InChIKey of 5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine?
The InChIKey is MADOOMWFCZSBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S3/c1-25(21,22)14-9-11(18(19)20)15(24-14)16-10-12(13-5-4-8-23-13)17-6-2-3-7-17/h4-5,8-9,12,16H,2-3,6-7,10H2,1H3.
What are the key properties of 5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine?
5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine has a molecular weight of 401.54 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine is sourced from PubChem (CID 133424190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).