3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzenesulfonamide

C14H22ClN3O2S — CID 60857487

IUPAC3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCCN1CCC(CNS(=O)(=O)c2cc(N)c(C)c(Cl)c2)C1
InChIInChI=1S/C14H22ClN3O2S/c1-3-18-5-4-11(9-18)8-17-21(19,20)12-6-13(15)10(2)14(16)7-12/h6-7,11,17H,3-5,8-9,16H2,1-2H3
InChIKeyVEMAAXXOZQHVPE-UHFFFAOYSA-N
MW331.87 g/mol
LogP1.85
Rot. Bonds5

About 3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzenesulfonamide

3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 60857487) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is 3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID60857487
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCCN1CCC(CNS(=O)(=O)c2cc(N)c(C)c(Cl)c2)C1
InChIInChI=1S/C14H22ClN3O2S/c1-3-18-5-4-11(9-18)8-17-21(19,20)12-6-13(15)10(2)14(16)7-12/h6-7,11,17H,3-5,8-9,16H2,1-2H3
InChIKeyVEMAAXXOZQHVPE-UHFFFAOYSA-N
XLogP1.85
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 51.85
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
6-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide
CID 64602628
3-amino-5-chloro-N-(cyclohexylmethyl)-4-methylbenzenesulfonamide
CID 43371503
3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methoxybenzenesulfonamide
CID 60857328
2-amino-4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60856671
3-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-chloro-4-methylbenzenesulfonamide
CID 63689047
3-amino-5-chloro-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 61107120
4-(ethylamino)-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 62146860
4-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 60860756
3-amino-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 81041486
5-chloro-N-[(1-ethylpiperidin-4-yl)methyl]-6-oxo-1H-pyridine-3-sulfonamide
CID 64607902
3-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 60857196

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzenesulfonamide (CID 60857487) is 3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzenesulfonamide is CCN1CCC(CNS(=O)(=O)c2cc(N)c(C)c(Cl)c2)C1.
What is the InChIKey of 3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is VEMAAXXOZQHVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-3-18-5-4-11(9-18)8-17-21(19,20)12-6-13(15)10(2)14(16)7-12/h6-7,11,17H,3-5,8-9,16H2,1-2H3.
What are the key properties of 3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzenesulfonamide?
3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 331.87 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 60857487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).