3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzenesulfonamide

C14H22ClN3O2S — CID 114379022

IUPAC3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzenesulfonamide
SMILESCCN1CCC(CNS(=O)(=O)c2cc(Cl)cc(N)c2C)C1
InChIInChI=1S/C14H22ClN3O2S/c1-3-18-5-4-11(9-18)8-17-21(19,20)14-7-12(15)6-13(16)10(14)2/h6-7,11,17H,3-5,8-9,16H2,1-2H3
InChIKeyUVSOXRSDKQWJRK-UHFFFAOYSA-N
MW331.87 g/mol
LogP1.85
Rot. Bonds5

About 3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzenesulfonamide

3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzenesulfonamide (PubChem CID 114379022) 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]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzenesulfonamide
PubChem CID114379022
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzenesulfonamide
SMILESCCN1CCC(CNS(=O)(=O)c2cc(Cl)cc(N)c2C)C1
InChIInChI=1S/C14H22ClN3O2S/c1-3-18-5-4-11(9-18)8-17-21(19,20)14-7-12(15)6-13(16)10(14)2/h6-7,11,17H,3-5,8-9,16H2,1-2H3
InChIKeyUVSOXRSDKQWJRK-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

2-amino-4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60856671
3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzenesulfonamide
CID 60857487
3-amino-5-chloro-2-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 114379143
5-bromo-2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide
CID 61059517
4-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methoxybenzenesulfonamide
CID 60854977
6-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide
CID 64602628
2-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide
CID 62147918
3-amino-5-chloro-N-[(2-hydroxycyclopentyl)methyl]-2-methylbenzenesulfonamide
CID 114379842
5-chloro-3-(4-ethylpiperazin-1-yl)sulfonyl-2-methylaniline
CID 114378540
3-amino-5-chloro-N-(2-cyclobutylethyl)-2-methylbenzenesulfonamide
CID 114380201
3-amino-5-chloro-N-(2-cyclopentylethyl)-2-methylbenzenesulfonamide
CID 114379038
1-ethyl-N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-3-methylpyrazole-4-sulfonamide
CID 95226625

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzenesulfonamide (CID 114379022) is 3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzenesulfonamide is CCN1CCC(CNS(=O)(=O)c2cc(Cl)cc(N)c2C)C1.
What is the InChIKey of 3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzenesulfonamide?
The InChIKey is UVSOXRSDKQWJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-3-18-5-4-11(9-18)8-17-21(19,20)14-7-12(15)6-13(16)10(14)2/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]-2-methylbenzenesulfonamide?
3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-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]-2-methylbenzenesulfonamide is sourced from PubChem (CID 114379022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).