3-nitro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylthiophen-2-amine

C11H18N4O4S2 — CID 80731160

IUPAC3-nitro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylthiophen-2-amine
SMILESCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)CC1(C)C
InChIInChI=1S/C11H18N4O4S2/c1-11(2)7-14(5-4-13(11)3)21(18,19)9-6-8(15(16)17)10(12)20-9/h6H,4-5,7,12H2,1-3H3
InChIKeyJZWWYOCOXLMUBM-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.95
Rot. Bonds3

About 3-nitro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylthiophen-2-amine

3-nitro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylthiophen-2-amine (PubChem CID 80731160) has the molecular formula C11H18N4O4S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-nitro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylthiophen-2-amine.

Molecular Properties

Compound Name3-nitro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylthiophen-2-amine
PubChem CID80731160
Molecular FormulaC11H18N4O4S2
Molecular Weight334.42 g/mol
Exact Mass334.08
IUPAC Name3-nitro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylthiophen-2-amine
SMILESCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)CC1(C)C
InChIInChI=1S/C11H18N4O4S2/c1-11(2)7-14(5-4-13(11)3)21(18,19)9-6-8(15(16)17)10(12)20-9/h6H,4-5,7,12H2,1-3H3
InChIKeyJZWWYOCOXLMUBM-UHFFFAOYSA-N
XLogP0.95
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.95
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

5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine
CID 80747585
5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
CID 80747210
[1-(5-amino-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol
CID 112628557
1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 80747118
5-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine
CID 80730719
1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
CID 102964425
5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine
CID 106588730
5-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
CID 102964500
2-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline
CID 82843883
2-fluoro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline
CID 63605235
5-amino-N-ethyl-4-nitrothiophene-2-sulfonamide
CID 80747001
5-amino-4-nitro-N-(2-piperidin-1-ylethyl)thiophene-2-sulfonamide
CID 80731215

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylthiophen-2-amine?
The IUPAC name of 3-nitro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylthiophen-2-amine (CID 80731160) is 3-nitro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylthiophen-2-amine.
What is the SMILES notation for 3-nitro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylthiophen-2-amine?
The canonical SMILES for 3-nitro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylthiophen-2-amine is CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)CC1(C)C.
What is the InChIKey of 3-nitro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylthiophen-2-amine?
The InChIKey is JZWWYOCOXLMUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S2/c1-11(2)7-14(5-4-13(11)3)21(18,19)9-6-8(15(16)17)10(12)20-9/h6H,4-5,7,12H2,1-3H3.
What are the key properties of 3-nitro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylthiophen-2-amine?
3-nitro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylthiophen-2-amine has a molecular weight of 334.42 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylthiophen-2-amine is sourced from PubChem (CID 80731160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).