N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine

C17H21N3O5S2 — CID 133441320

IUPACN-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCOc1ccccc1N1CCC(CNc2sc(S(C)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H21N3O5S2/c1-25-15-6-4-3-5-13(15)19-8-7-12(11-19)10-18-17-14(20(21)22)9-16(26-17)27(2,23)24/h3-6,9,12,18H,7-8,10-11H2,1-2H3
InChIKeyIWFOXEZPTWZWNE-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.01
Rot. Bonds7

About N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine

N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine (PubChem CID 133441320) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine.

Molecular Properties

Compound NameN-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
PubChem CID133441320
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC NameN-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCOc1ccccc1N1CCC(CNc2sc(S(C)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H21N3O5S2/c1-25-15-6-4-3-5-13(15)19-8-7-12(11-19)10-18-17-14(20(21)22)9-16(26-17)27(2,23)24/h3-6,9,12,18H,7-8,10-11H2,1-2H3
InChIKeyIWFOXEZPTWZWNE-UHFFFAOYSA-N
XLogP3.01
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.01
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'}

Analyze N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-methylsulfonyl-3-nitrothiophen-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-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423468
5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine
CID 133486795
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine
CID 71934671
N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine
CID 97064167
2-(difluoromethylsulfonyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]aniline
CID 133300539
2-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 119870921
N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 133360814
2,3,4,5,6-pentafluoro-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 97237947
1-(4-fluorophenyl)-N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 52511571
5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine
CID 133440724
N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide
CID 86966747
3-(methoxymethyl)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
CID 133441527

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The IUPAC name of N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine (CID 133441320) is N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine.
What is the SMILES notation for N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The canonical SMILES for N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine is COc1ccccc1N1CCC(CNc2sc(S(C)(=O)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The InChIKey is IWFOXEZPTWZWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-25-15-6-4-3-5-13(15)19-8-7-12(11-19)10-18-17-14(20(21)22)9-16(26-17)27(2,23)24/h3-6,9,12,18H,7-8,10-11H2,1-2H3.
What are the key properties of N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine has a molecular weight of 411.51 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine is sourced from PubChem (CID 133441320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).