3-amino-5-chloro-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide

C14H22ClN3O2S — CID 114379335

IUPAC3-amino-5-chloro-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
SMILESCc1c(N)cc(Cl)cc1S(=O)(=O)NC(C)CN1CCCC1
InChIInChI=1S/C14H22ClN3O2S/c1-10(9-18-5-3-4-6-18)17-21(19,20)14-8-12(15)7-13(16)11(14)2/h7-8,10,17H,3-6,9,16H2,1-2H3
InChIKeyVTPMMIMXUYYETJ-UHFFFAOYSA-N
MW331.87 g/mol
LogP1.99
Rot. Bonds5

About 3-amino-5-chloro-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide

3-amino-5-chloro-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide (PubChem CID 114379335) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is 3-amino-5-chloro-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
PubChem CID114379335
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name3-amino-5-chloro-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
SMILESCc1c(N)cc(Cl)cc1S(=O)(=O)NC(C)CN1CCCC1
InChIInChI=1S/C14H22ClN3O2S/c1-10(9-18-5-3-4-6-18)17-21(19,20)14-8-12(15)7-13(16)11(14)2/h7-8,10,17H,3-6,9,16H2,1-2H3
InChIKeyVTPMMIMXUYYETJ-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
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-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 61471974
2-amino-4,5-dimethyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 61471899
3-amino-5-chloro-2-methyl-N-pentan-2-ylbenzenesulfonamide
CID 114378688
3-amino-4,5-dimethyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 61471821
3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide
CID 114380051
3-amino-5-chloro-2-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
CID 114380242
5-chloro-2-methyl-3-(1-morpholin-4-ylpropan-2-ylsulfamoyl)benzoic acid
CID 136531093
4-amino-2,6-dimethyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 79568745
3-amino-4-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 61471703
5-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)-1H-pyrazole-4-sulfonamide
CID 54953963
3-amino-5-chloro-N-hexan-3-yl-2-methylbenzenesulfonamide
CID 114379488
4-bromo-2,6-dichloro-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 61221311

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide (CID 114379335) is 3-amino-5-chloro-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide is Cc1c(N)cc(Cl)cc1S(=O)(=O)NC(C)CN1CCCC1.
What is the InChIKey of 3-amino-5-chloro-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide?
The InChIKey is VTPMMIMXUYYETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-10(9-18-5-3-4-6-18)17-21(19,20)14-8-12(15)7-13(16)11(14)2/h7-8,10,17H,3-6,9,16H2,1-2H3.
What are the key properties of 3-amino-5-chloro-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide?
3-amino-5-chloro-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide has a molecular weight of 331.87 g/mol, XLogP of 1.99, 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-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 114379335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).