4-amino-2-chloro-N-[1-(dimethylamino)-3-methylbutan-2-yl]benzenesulfonamide

C13H22ClN3O2S — CID 61476056

IUPAC4-amino-2-chloro-N-[1-(dimethylamino)-3-methylbutan-2-yl]benzenesulfonamide
SMILESCC(C)C(CN(C)C)NS(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C13H22ClN3O2S/c1-9(2)12(8-17(3)4)16-20(18,19)13-6-5-10(15)7-11(13)14/h5-7,9,12,16H,8,15H2,1-4H3
InChIKeyPJTLYPGJVRSSLQ-UHFFFAOYSA-N
MW319.86 g/mol
LogP1.79
Rot. Bonds6

About 4-amino-2-chloro-N-[1-(dimethylamino)-3-methylbutan-2-yl]benzenesulfonamide

4-amino-2-chloro-N-[1-(dimethylamino)-3-methylbutan-2-yl]benzenesulfonamide (PubChem CID 61476056) has the molecular formula C13H22ClN3O2S and a molecular weight of 319.86 g/mol. Its IUPAC name is 4-amino-2-chloro-N-[1-(dimethylamino)-3-methylbutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-chloro-N-[1-(dimethylamino)-3-methylbutan-2-yl]benzenesulfonamide
PubChem CID61476056
Molecular FormulaC13H22ClN3O2S
Molecular Weight319.86 g/mol
Exact Mass319.11
IUPAC Name4-amino-2-chloro-N-[1-(dimethylamino)-3-methylbutan-2-yl]benzenesulfonamide
SMILESCC(C)C(CN(C)C)NS(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C13H22ClN3O2S/c1-9(2)12(8-17(3)4)16-20(18,19)13-6-5-10(15)7-11(13)14/h5-7,9,12,16H,8,15H2,1-4H3
InChIKeyPJTLYPGJVRSSLQ-UHFFFAOYSA-N
XLogP1.79
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 51.79
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

4-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-methoxybenzenesulfonamide
CID 61476398
5-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-ethylbenzenesulfonamide
CID 61476241
2-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-methylbenzenesulfonamide
CID 61476316
4-amino-2-chloro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 43372042
4-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2,6-dimethylbenzenesulfonamide
CID 79568750
5-amino-2-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79248425
4-amino-2-chloro-N',N'-dimethylbenzenesulfonohydrazide
CID 83012665
4-amino-2-chloro-N-(2,3-dimethylbutyl)benzenesulfonamide
CID 64569597
4-amino-2,6-dibromo-N-[1-(dimethylamino)-3-methylbutan-2-yl]benzenesulfonamide
CID 61476435
N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-hydroxybenzenesulfonamide
CID 81241641
N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-hydrazinylbenzenesulfonamide
CID 61478066
4-amino-2-chloro-N-(1-pyridin-4-ylethyl)benzenesulfonamide
CID 43523987

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chloro-N-[1-(dimethylamino)-3-methylbutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-amino-2-chloro-N-[1-(dimethylamino)-3-methylbutan-2-yl]benzenesulfonamide (CID 61476056) is 4-amino-2-chloro-N-[1-(dimethylamino)-3-methylbutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-amino-2-chloro-N-[1-(dimethylamino)-3-methylbutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-amino-2-chloro-N-[1-(dimethylamino)-3-methylbutan-2-yl]benzenesulfonamide is CC(C)C(CN(C)C)NS(=O)(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 4-amino-2-chloro-N-[1-(dimethylamino)-3-methylbutan-2-yl]benzenesulfonamide?
The InChIKey is PJTLYPGJVRSSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2S/c1-9(2)12(8-17(3)4)16-20(18,19)13-6-5-10(15)7-11(13)14/h5-7,9,12,16H,8,15H2,1-4H3.
What are the key properties of 4-amino-2-chloro-N-[1-(dimethylamino)-3-methylbutan-2-yl]benzenesulfonamide?
4-amino-2-chloro-N-[1-(dimethylamino)-3-methylbutan-2-yl]benzenesulfonamide has a molecular weight of 319.86 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chloro-N-[1-(dimethylamino)-3-methylbutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 61476056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).