2-amino-4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide

C13H20ClN3O2S — CID 60856671

IUPAC2-amino-4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCCN1CCC(CNS(=O)(=O)c2ccc(Cl)cc2N)C1
InChIInChI=1S/C13H20ClN3O2S/c1-2-17-6-5-10(9-17)8-16-20(18,19)13-4-3-11(14)7-12(13)15/h3-4,7,10,16H,2,5-6,8-9,15H2,1H3
InChIKeyVYCGXTYDOJJPQY-UHFFFAOYSA-N
MW317.84 g/mol
LogP1.54
Rot. Bonds5

About 2-amino-4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide

2-amino-4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide (PubChem CID 60856671) has the molecular formula C13H20ClN3O2S and a molecular weight of 317.84 g/mol. Its IUPAC name is 2-amino-4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide
PubChem CID60856671
Molecular FormulaC13H20ClN3O2S
Molecular Weight317.84 g/mol
Exact Mass317.10
IUPAC Name2-amino-4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCCN1CCC(CNS(=O)(=O)c2ccc(Cl)cc2N)C1
InChIInChI=1S/C13H20ClN3O2S/c1-2-17-6-5-10(9-17)8-16-20(18,19)13-4-3-11(14)7-12(13)15/h3-4,7,10,16H,2,5-6,8-9,15H2,1H3
InChIKeyVYCGXTYDOJJPQY-UHFFFAOYSA-N
XLogP1.54
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzenesulfonamide
CID 114379022
2-amino-4-chloro-N-(1-ethylpiperidin-4-yl)benzenesulfonamide
CID 61125265
4-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methoxybenzenesulfonamide
CID 60854977
3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzenesulfonamide
CID 60857487
6-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide
CID 64602628
2-amino-4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 79466433
2-amino-4-chloro-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide
CID 79083271
2-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide
CID 62147918
5-bromo-2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide
CID 61059517
3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methoxybenzenesulfonamide
CID 60857328
4-(ethylamino)-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 62146860
1-ethyl-N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-3-methylpyrazole-4-sulfonamide
CID 95226625

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide (CID 60856671) is 2-amino-4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide is CCN1CCC(CNS(=O)(=O)c2ccc(Cl)cc2N)C1.
What is the InChIKey of 2-amino-4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The InChIKey is VYCGXTYDOJJPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2S/c1-2-17-6-5-10(9-17)8-16-20(18,19)13-4-3-11(14)7-12(13)15/h3-4,7,10,16H,2,5-6,8-9,15H2,1H3.
What are the key properties of 2-amino-4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide?
2-amino-4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide has a molecular weight of 317.84 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 60856671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).