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

C12H16ClN3O4S — CID 103976043

IUPAC1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H16ClN3O4S/c1-8(14)9-4-5-15(7-9)21(19,20)10-2-3-11(13)12(6-10)16(17)18/h2-3,6,8-9H,4-5,7,14H2,1H3
InChIKeyAZXYEHXTRQBEIU-UHFFFAOYSA-N
MW333.80 g/mol
LogP1.61
Rot. Bonds4

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

1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine (PubChem CID 103976043) has the molecular formula C12H16ClN3O4S and a molecular weight of 333.80 g/mol. Its IUPAC name is 1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
PubChem CID103976043
Molecular FormulaC12H16ClN3O4S
Molecular Weight333.80 g/mol
Exact Mass333.06
IUPAC Name1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H16ClN3O4S/c1-8(14)9-4-5-15(7-9)21(19,20)10-2-3-11(13)12(6-10)16(17)18/h2-3,6,8-9H,4-5,7,14H2,1H3
InChIKeyAZXYEHXTRQBEIU-UHFFFAOYSA-N
XLogP1.61
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 51.61
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'}

Analyze 1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 120582971
[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 62061632
1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583106
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114678258
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984689
1-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583103
1-[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976185
1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 86813045
1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976011
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 103976818

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine?
The IUPAC name of 1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine (CID 103976043) is 1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine is CC(N)C1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine?
The InChIKey is AZXYEHXTRQBEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S/c1-8(14)9-4-5-15(7-9)21(19,20)10-2-3-11(13)12(6-10)16(17)18/h2-3,6,8-9H,4-5,7,14H2,1H3.
What are the key properties of 1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine?
1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine has a molecular weight of 333.80 g/mol, XLogP of 1.61, 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-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 103976043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).