1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol

C10H15N3O5S2 — CID 102964425

IUPAC1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
SMILESCC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)CC1O
InChIInChI=1S/C10H15N3O5S2/c1-6-2-3-12(5-8(6)14)20(17,18)9-4-7(13(15)16)10(11)19-9/h4,6,8,14H,2-3,5,11H2,1H3
InChIKeyCCRIBNYYEWBYBK-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.63
Rot. Bonds3

About 1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol

1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol (PubChem CID 102964425) has the molecular formula C10H15N3O5S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
PubChem CID102964425
Molecular FormulaC10H15N3O5S2
Molecular Weight321.38 g/mol
Exact Mass321.05
IUPAC Name1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
SMILESCC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)CC1O
InChIInChI=1S/C10H15N3O5S2/c1-6-2-3-12(5-8(6)14)20(17,18)9-4-7(13(15)16)10(11)19-9/h4,6,8,14H,2-3,5,11H2,1H3
InChIKeyCCRIBNYYEWBYBK-UHFFFAOYSA-N
XLogP0.63
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.63
H-Bond Donors ≤ 52
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-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
CID 102964500
[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-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
CID 80747210
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
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
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
CID 103896891
3-nitro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylthiophen-2-amine
CID 80731160
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 103896782

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol?
The IUPAC name of 1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol (CID 102964425) is 1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol.
What is the SMILES notation for 1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol?
The canonical SMILES for 1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol is CC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)CC1O.
What is the InChIKey of 1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol?
The InChIKey is CCRIBNYYEWBYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5S2/c1-6-2-3-12(5-8(6)14)20(17,18)9-4-7(13(15)16)10(11)19-9/h4,6,8,14H,2-3,5,11H2,1H3.
What are the key properties of 1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol?
1-(5-amino-4-nitrothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol has a molecular weight of 321.38 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 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-4-methylpiperidin-3-ol is sourced from PubChem (CID 102964425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).