4-(1-aminoethyl)-N-(3,4-dimethylphenyl)benzenesulfonamide

C16H20N2O2S — CID 43111564

IUPAC4-(1-aminoethyl)-N-(3,4-dimethylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(C)N)cc2)cc1C
InChIInChI=1S/C16H20N2O2S/c1-11-4-7-15(10-12(11)2)18-21(19,20)16-8-5-14(6-9-16)13(3)17/h4-10,13,18H,17H2,1-3H3
InChIKeyYXXPQLWSFZWQRR-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.12
Rot. Bonds4

About 4-(1-aminoethyl)-N-(3,4-dimethylphenyl)benzenesulfonamide

4-(1-aminoethyl)-N-(3,4-dimethylphenyl)benzenesulfonamide (PubChem CID 43111564) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 4-(1-aminoethyl)-N-(3,4-dimethylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1-aminoethyl)-N-(3,4-dimethylphenyl)benzenesulfonamide
PubChem CID43111564
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name4-(1-aminoethyl)-N-(3,4-dimethylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(C)N)cc2)cc1C
InChIInChI=1S/C16H20N2O2S/c1-11-4-7-15(10-12(11)2)18-21(19,20)16-8-5-14(6-9-16)13(3)17/h4-10,13,18H,17H2,1-3H3
InChIKeyYXXPQLWSFZWQRR-UHFFFAOYSA-N
XLogP3.12
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-(3,4-dimethylphenyl)-1-N-methylbenzene-1,4-disulfonamide
CID 46555814
4-(1-aminoethyl)-N-(4-bromo-3-chlorophenyl)benzenesulfonamide
CID 107613406
4-(1-aminoethyl)-N-(3-fluoro-5-methylphenyl)benzenesulfonamide
CID 79044635
N-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 2697049
N-[4-[(2R)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 2697047
4-(1-aminoethyl)-N-pyrimidin-5-ylbenzenesulfonamide
CID 107588980
1-N-cyclopropyl-4-N-(3,4-dimethylphenyl)benzene-1,4-disulfonamide
CID 35506541
4-(1-aminoethyl)-N-(2,3-dimethylphenyl)benzenesulfonamide
CID 43099417
4-butan-2-yl-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 22774481
N-(3-hydroxy-4-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 64794059
4-propan-2-yl-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202745
5-[[4-[(2R)-butan-2-yl]phenyl]sulfonylamino]-N,2-dimethylbenzenesulfonamide
CID 8519720

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-N-(3,4-dimethylphenyl)benzenesulfonamide?
The IUPAC name of 4-(1-aminoethyl)-N-(3,4-dimethylphenyl)benzenesulfonamide (CID 43111564) is 4-(1-aminoethyl)-N-(3,4-dimethylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-(1-aminoethyl)-N-(3,4-dimethylphenyl)benzenesulfonamide?
The canonical SMILES for 4-(1-aminoethyl)-N-(3,4-dimethylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(C(C)N)cc2)cc1C.
What is the InChIKey of 4-(1-aminoethyl)-N-(3,4-dimethylphenyl)benzenesulfonamide?
The InChIKey is YXXPQLWSFZWQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-11-4-7-15(10-12(11)2)18-21(19,20)16-8-5-14(6-9-16)13(3)17/h4-10,13,18H,17H2,1-3H3.
What are the key properties of 4-(1-aminoethyl)-N-(3,4-dimethylphenyl)benzenesulfonamide?
4-(1-aminoethyl)-N-(3,4-dimethylphenyl)benzenesulfonamide has a molecular weight of 304.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-N-(3,4-dimethylphenyl)benzenesulfonamide is sourced from PubChem (CID 43111564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).