4-chloro-N-(3,3-dimethylbutan-2-yl)-3-(ethylaminomethyl)benzenesulfonamide

C15H25ClN2O2S — CID 106079126

IUPAC4-chloro-N-(3,3-dimethylbutan-2-yl)-3-(ethylaminomethyl)benzenesulfonamide
SMILESCCNCc1cc(S(=O)(=O)NC(C)C(C)(C)C)ccc1Cl
InChIInChI=1S/C15H25ClN2O2S/c1-6-17-10-12-9-13(7-8-14(12)16)21(19,20)18-11(2)15(3,4)5/h7-9,11,17-18H,6,10H2,1-5H3
InChIKeyPVUGZUYWXUPBPJ-UHFFFAOYSA-N
MW332.90 g/mol
LogP3.16
Rot. Bonds6

About 4-chloro-N-(3,3-dimethylbutan-2-yl)-3-(ethylaminomethyl)benzenesulfonamide

4-chloro-N-(3,3-dimethylbutan-2-yl)-3-(ethylaminomethyl)benzenesulfonamide (PubChem CID 106079126) has the molecular formula C15H25ClN2O2S and a molecular weight of 332.90 g/mol. Its IUPAC name is 4-chloro-N-(3,3-dimethylbutan-2-yl)-3-(ethylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3,3-dimethylbutan-2-yl)-3-(ethylaminomethyl)benzenesulfonamide
PubChem CID106079126
Molecular FormulaC15H25ClN2O2S
Molecular Weight332.90 g/mol
Exact Mass332.13
IUPAC Name4-chloro-N-(3,3-dimethylbutan-2-yl)-3-(ethylaminomethyl)benzenesulfonamide
SMILESCCNCc1cc(S(=O)(=O)NC(C)C(C)(C)C)ccc1Cl
InChIInChI=1S/C15H25ClN2O2S/c1-6-17-10-12-9-13(7-8-14(12)16)21(19,20)18-11(2)15(3,4)5/h7-9,11,17-18H,6,10H2,1-5H3
InChIKeyPVUGZUYWXUPBPJ-UHFFFAOYSA-N
XLogP3.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.90
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[2-(dimethylamino)propyl]-3-(ethylaminomethyl)benzenesulfonamide
CID 106017229
4-chloro-3-(ethylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064780
4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106046336
2-chloro-4-(3,3-dimethylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 104828407
N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide
CID 107091310
4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106083225
3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 106083430
4-chloro-3-[(cyclopropylamino)methyl]-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 106030109
3,5-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 25042571
4-chloro-3-(ethylaminomethyl)-N-morpholin-4-ylbenzenesulfonamide
CID 106075759
3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 106079027
4-chloro-3-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013274

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,3-dimethylbutan-2-yl)-3-(ethylaminomethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(3,3-dimethylbutan-2-yl)-3-(ethylaminomethyl)benzenesulfonamide (CID 106079126) is 4-chloro-N-(3,3-dimethylbutan-2-yl)-3-(ethylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3,3-dimethylbutan-2-yl)-3-(ethylaminomethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3,3-dimethylbutan-2-yl)-3-(ethylaminomethyl)benzenesulfonamide is CCNCc1cc(S(=O)(=O)NC(C)C(C)(C)C)ccc1Cl.
What is the InChIKey of 4-chloro-N-(3,3-dimethylbutan-2-yl)-3-(ethylaminomethyl)benzenesulfonamide?
The InChIKey is PVUGZUYWXUPBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2O2S/c1-6-17-10-12-9-13(7-8-14(12)16)21(19,20)18-11(2)15(3,4)5/h7-9,11,17-18H,6,10H2,1-5H3.
What are the key properties of 4-chloro-N-(3,3-dimethylbutan-2-yl)-3-(ethylaminomethyl)benzenesulfonamide?
4-chloro-N-(3,3-dimethylbutan-2-yl)-3-(ethylaminomethyl)benzenesulfonamide has a molecular weight of 332.90 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,3-dimethylbutan-2-yl)-3-(ethylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106079126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).