[1-(5-amino-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol

C9H13N3O5S2 — CID 112628557

IUPAC[1-(5-amino-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol
SMILESNc1sc(S(=O)(=O)N2CCC(CO)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O5S2/c10-9-7(12(14)15)3-8(18-9)19(16,17)11-2-1-6(4-11)5-13/h3,6,13H,1-2,4-5,10H2
InChIKeyRBCVQHPJFUBNJQ-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.24
Rot. Bonds4

About [1-(5-amino-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol

[1-(5-amino-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol (PubChem CID 112628557) has the molecular formula C9H13N3O5S2 and a molecular weight of 307.35 g/mol. Its IUPAC name is [1-(5-amino-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(5-amino-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol
PubChem CID112628557
Molecular FormulaC9H13N3O5S2
Molecular Weight307.35 g/mol
Exact Mass307.03
IUPAC Name[1-(5-amino-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol
SMILESNc1sc(S(=O)(=O)N2CCC(CO)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O5S2/c10-9-7(12(14)15)3-8(18-9)19(16,17)11-2-1-6(4-11)5-13/h3,6,13H,1-2,4-5,10H2
InChIKeyRBCVQHPJFUBNJQ-UHFFFAOYSA-N
XLogP0.24
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.24
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-(4-ethylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
CID 80747210
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
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-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-nitrothiophen-2-amine
CID 102964500
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol
CID 114797404
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 80742140
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-(2-amino-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 115966948
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-3-yl]methanamine
CID 80742538

Frequently Asked Questions

What is the IUPAC name of [1-(5-amino-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol?
The IUPAC name of [1-(5-amino-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol (CID 112628557) is [1-(5-amino-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-(5-amino-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol?
The canonical SMILES for [1-(5-amino-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol is Nc1sc(S(=O)(=O)N2CCC(CO)C2)cc1[N+](=O)[O-].
What is the InChIKey of [1-(5-amino-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol?
The InChIKey is RBCVQHPJFUBNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5S2/c10-9-7(12(14)15)3-8(18-9)19(16,17)11-2-1-6(4-11)5-13/h3,6,13H,1-2,4-5,10H2.
What are the key properties of [1-(5-amino-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol?
[1-(5-amino-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol has a molecular weight of 307.35 g/mol, XLogP of 0.24, 4 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)sulfonylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 112628557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).