3-amino-5-chloro-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide

C14H22ClN3O2S — CID 61107120

IUPAC3-amino-5-chloro-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCCCN2CCCC2)cc1Cl
InChIInChI=1S/C14H22ClN3O2S/c1-11-13(15)9-12(10-14(11)16)21(19,20)17-5-4-8-18-6-2-3-7-18/h9-10,17H,2-8,16H2,1H3
InChIKeyRGHLGXYGBSOUSZ-UHFFFAOYSA-N
MW331.87 g/mol
LogP1.99
Rot. Bonds6

About 3-amino-5-chloro-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide

3-amino-5-chloro-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide (PubChem CID 61107120) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is 3-amino-5-chloro-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
PubChem CID61107120
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name3-amino-5-chloro-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCCCN2CCCC2)cc1Cl
InChIInChI=1S/C14H22ClN3O2S/c1-11-13(15)9-12(10-14(11)16)21(19,20)17-5-4-8-18-6-2-3-7-18/h9-10,17H,2-8,16H2,1H3
InChIKeyRGHLGXYGBSOUSZ-UHFFFAOYSA-N
XLogP1.99
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 61106956
3-amino-5-chloro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
CID 106333250
3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide
CID 29030378
3-amino-5-chloro-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 43345878
3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 106611329
3-amino-5-chloro-N-(cyclohexylmethyl)-4-methylbenzenesulfonamide
CID 43371503
3-amino-5-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-methylbenzenesulfonamide
CID 62977381
3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332712
2-amino-4-methyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 61106774
3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzenesulfonamide
CID 60857487
3-amino-2,5-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 79889833
3-amino-5-chloro-N-[(2-chlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 29297863

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide (CID 61107120) is 3-amino-5-chloro-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide is Cc1c(N)cc(S(=O)(=O)NCCCN2CCCC2)cc1Cl.
What is the InChIKey of 3-amino-5-chloro-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The InChIKey is RGHLGXYGBSOUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-11-13(15)9-12(10-14(11)16)21(19,20)17-5-4-8-18-6-2-3-7-18/h9-10,17H,2-8,16H2,1H3.
What are the key properties of 3-amino-5-chloro-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
3-amino-5-chloro-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide has a molecular weight of 331.87 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 61107120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).