1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride

C12H17Cl2N3O4S — CID 120583106

IUPAC1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCN(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C12H16ClN3O4S.ClH/c1-8(14)9-4-5-15(7-9)21(19,20)12-3-2-10(13)6-11(12)16(17)18;/h2-3,6,8-9H,4-5,7,14H2,1H3;1H
InChIKeyVPUVSQZBTWIRNJ-UHFFFAOYSA-N
MW370.26 g/mol
LogP2.03
Rot. Bonds4

About 1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride

1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride (PubChem CID 120583106) has the molecular formula C12H17Cl2N3O4S and a molecular weight of 370.26 g/mol. Its IUPAC name is 1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
PubChem CID120583106
Molecular FormulaC12H17Cl2N3O4S
Molecular Weight370.26 g/mol
Exact Mass369.03
IUPAC Name1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCN(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C12H16ClN3O4S.ClH/c1-8(14)9-4-5-15(7-9)21(19,20)12-3-2-10(13)6-11(12)16(17)18;/h2-3,6,8-9H,4-5,7,14H2,1H3;1H
InChIKeyVPUVSQZBTWIRNJ-UHFFFAOYSA-N
XLogP2.03
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984689
1-(4-chloro-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984069
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963067
1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976043
1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine
CID 47157198
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980088
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 58056236
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715088
1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583021
1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 120582971
1-[1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583142

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride (CID 120583106) is 1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride is CC(N)C1CCN(S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])C1.Cl.
What is the InChIKey of 1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride?
The InChIKey is VPUVSQZBTWIRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S.ClH/c1-8(14)9-4-5-15(7-9)21(19,20)12-3-2-10(13)6-11(12)16(17)18;/h2-3,6,8-9H,4-5,7,14H2,1H3;1H.
What are the key properties of 1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride?
1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride has a molecular weight of 370.26 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 120583106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).