1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpyrrolidin-3-amine

C10H16N4O4S2 — CID 80747118

IUPAC1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)C1
InChIInChI=1S/C10H16N4O4S2/c1-12(2)7-3-4-13(6-7)20(17,18)9-5-8(14(15)16)10(11)19-9/h5,7H,3-4,6,11H2,1-2H3
InChIKeyQEVPJZGFMYVVHP-UHFFFAOYSA-N
MW320.40 g/mol
LogP0.56
Rot. Bonds4

About 1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpyrrolidin-3-amine

1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpyrrolidin-3-amine (PubChem CID 80747118) has the molecular formula C10H16N4O4S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
PubChem CID80747118
Molecular FormulaC10H16N4O4S2
Molecular Weight320.40 g/mol
Exact Mass320.06
IUPAC Name1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)C1
InChIInChI=1S/C10H16N4O4S2/c1-12(2)7-3-4-13(6-7)20(17,18)9-5-8(14(15)16)10(11)19-9/h5,7H,3-4,6,11H2,1-2H3
InChIKeyQEVPJZGFMYVVHP-UHFFFAOYSA-N
XLogP0.56
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
CID 102964425
[1-(5-amino-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol
CID 112628557
5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
CID 80747210
5-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
CID 102964500
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 80734863
5-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine
CID 80730719
5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine
CID 106588730
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine
CID 80747585
3-nitro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylthiophen-2-amine
CID 80731160
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine
CID 80742308
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpiperidin-4-amine
CID 80746574
1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 115993616

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpyrrolidin-3-amine (CID 80747118) is 1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpyrrolidin-3-amine is CN(C)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)C1.
What is the InChIKey of 1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is QEVPJZGFMYVVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4S2/c1-12(2)7-3-4-13(6-7)20(17,18)9-5-8(14(15)16)10(11)19-9/h5,7H,3-4,6,11H2,1-2H3.
What are the key properties of 1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpyrrolidin-3-amine?
1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 320.40 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 80747118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).