5-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine

C11H17N3O5S2 — CID 102964500

IUPAC5-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
SMILESCOC1CN(S(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)CCC1C
InChIInChI=1S/C11H17N3O5S2/c1-7-3-4-13(6-9(7)19-2)21(17,18)10-5-8(14(15)16)11(12)20-10/h5,7,9H,3-4,6,12H2,1-2H3
InChIKeyANVZAUQRRBNQDR-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.28
Rot. Bonds4

About 5-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine

5-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine (PubChem CID 102964500) has the molecular formula C11H17N3O5S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 5-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine.

Molecular Properties

Compound Name5-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
PubChem CID102964500
Molecular FormulaC11H17N3O5S2
Molecular Weight335.41 g/mol
Exact Mass335.06
IUPAC Name5-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
SMILESCOC1CN(S(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)CCC1C
InChIInChI=1S/C11H17N3O5S2/c1-7-3-4-13(6-9(7)19-2)21(17,18)10-5-8(14(15)16)11(12)20-10/h5,7,9H,3-4,6,12H2,1-2H3
InChIKeyANVZAUQRRBNQDR-UHFFFAOYSA-N
XLogP1.28
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.28
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
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
5-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-3-nitrothiophen-2-amine
CID 106588730
5-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
CID 80747210
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpiperidin-4-amine
CID 80746574
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine
CID 80747585
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine
CID 80742308
4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3,5-dimethylaniline
CID 102955246
3-nitro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylthiophen-2-amine
CID 80731160
2-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3,6-dimethylaniline
CID 103171907

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine?
The IUPAC name of 5-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine (CID 102964500) is 5-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine.
What is the SMILES notation for 5-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine?
The canonical SMILES for 5-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine is COC1CN(S(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)CCC1C.
What is the InChIKey of 5-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine?
The InChIKey is ANVZAUQRRBNQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S2/c1-7-3-4-13(6-9(7)19-2)21(17,18)10-5-8(14(15)16)11(12)20-10/h5,7,9H,3-4,6,12H2,1-2H3.
What are the key properties of 5-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine?
5-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine has a molecular weight of 335.41 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine is sourced from PubChem (CID 102964500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).