[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine

C9H12ClN3O4S2 — CID 80742140

IUPAC[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine
SMILESNCC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)C1
InChIInChI=1S/C9H12ClN3O4S2/c10-9-7(13(14)15)3-8(18-9)19(16,17)12-2-1-6(4-11)5-12/h3,6H,1-2,4-5,11H2
InChIKeyBNVANNDIVCOALG-UHFFFAOYSA-N
MW325.80 g/mol
LogP1.28
Rot. Bonds4

About [1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine

[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine (PubChem CID 80742140) has the molecular formula C9H12ClN3O4S2 and a molecular weight of 325.80 g/mol. Its IUPAC name is [1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine
PubChem CID80742140
Molecular FormulaC9H12ClN3O4S2
Molecular Weight325.80 g/mol
Exact Mass325.00
IUPAC Name[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine
SMILESNCC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)C1
InChIInChI=1S/C9H12ClN3O4S2/c10-9-7(13(14)15)3-8(18-9)19(16,17)12-2-1-6(4-11)5-12/h3,6H,1-2,4-5,11H2
InChIKeyBNVANNDIVCOALG-UHFFFAOYSA-N
XLogP1.28
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-3-yl]methanamine
CID 80742538
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol
CID 114797404
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine
CID 80742308
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-ethylpiperidin-4-amine
CID 81452738
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpiperidin-4-amine
CID 80746574
[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 62061632
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylazetidin-3-yl]acetic acid
CID 80742433
1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
CID 106668722
(3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
CID 80742267
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 80734863
[1-(5-amino-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol
CID 112628557
1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 80736027

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine (CID 80742140) is [1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine is NCC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)C1.
What is the InChIKey of [1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine?
The InChIKey is BNVANNDIVCOALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O4S2/c10-9-7(13(14)15)3-8(18-9)19(16,17)12-2-1-6(4-11)5-12/h3,6H,1-2,4-5,11H2.
What are the key properties of [1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine?
[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine has a molecular weight of 325.80 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 80742140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).