1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine

C13H17N3O5S2 — CID 133423564

IUPAC1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine
SMILESCN(C)C(CNc1sc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccco1
InChIInChI=1S/C13H17N3O5S2/c1-15(2)10(11-5-4-6-21-11)8-14-13-9(16(17)18)7-12(22-13)23(3,19)20/h4-7,10,14H,8H2,1-3H3
InChIKeyNAJLFBSMLJBCDB-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.37
Rot. Bonds7

About 1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine

1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine (PubChem CID 133423564) has the molecular formula C13H17N3O5S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine
PubChem CID133423564
Molecular FormulaC13H17N3O5S2
Molecular Weight359.43 g/mol
Exact Mass359.06
IUPAC Name1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine
SMILESCN(C)C(CNc1sc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccco1
InChIInChI=1S/C13H17N3O5S2/c1-15(2)10(11-5-4-6-21-11)8-14-13-9(16(17)18)7-12(22-13)23(3,19)20/h4-7,10,14H,8H2,1-3H3
InChIKeyNAJLFBSMLJBCDB-UHFFFAOYSA-N
XLogP2.37
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.37
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

N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440508
5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine
CID 133440724
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55346473
N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423468
5-methylsulfonyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-3-nitrothiophen-2-amine
CID 97253849
5-methylsulfonyl-3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)thiophen-2-amine
CID 133424190
1-(furan-2-yl)-N,N-dimethyl-N'-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 4845767
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
N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-nitrobenzenesulfonamide
CID 41454933
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

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine?
The IUPAC name of 1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine (CID 133423564) is 1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine is CN(C)C(CNc1sc(S(C)(=O)=O)cc1[N+](=O)[O-])c1ccco1.
What is the InChIKey of 1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine?
The InChIKey is NAJLFBSMLJBCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S2/c1-15(2)10(11-5-4-6-21-11)8-14-13-9(16(17)18)7-12(22-13)23(3,19)20/h4-7,10,14H,8H2,1-3H3.
What are the key properties of 1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine?
1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine has a molecular weight of 359.43 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 133423564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).