N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide

C13H21ClN2O2S — CID 107091310

IUPACN-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide
SMILESCCNCc1ccc(S(=O)(=O)NC(C)(C)C)cc1Cl
InChIInChI=1S/C13H21ClN2O2S/c1-5-15-9-10-6-7-11(8-12(10)14)19(17,18)16-13(2,3)4/h6-8,15-16H,5,9H2,1-4H3
InChIKeyWFJYEARPZKLFLJ-UHFFFAOYSA-N
MW304.84 g/mol
LogP2.53
Rot. Bonds5

About N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide

N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide (PubChem CID 107091310) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide
PubChem CID107091310
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC NameN-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide
SMILESCCNCc1ccc(S(=O)(=O)NC(C)(C)C)cc1Cl
InChIInChI=1S/C13H21ClN2O2S/c1-5-15-9-10-6-7-11(8-12(10)14)19(17,18)16-13(2,3)4/h6-8,15-16H,5,9H2,1-4H3
InChIKeyWFJYEARPZKLFLJ-UHFFFAOYSA-N
XLogP2.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(ethylaminomethyl)-N-piperidin-1-ylbenzenesulfonamide
CID 106075428
3-chloro-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031458
3-chloro-4-(ethylaminomethyl)-N-(furan-3-ylmethyl)benzenesulfonamide
CID 107091695
3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331656
3-chloro-4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107091282
3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077984
3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 106083430
3-chloro-4-(ethylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 107091503
N-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide
CID 70967988
3-chloro-N-(1-methoxy-2-methylpropan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 106080650
3-chloro-N-(2-cyclopropylpropyl)-4-(ethylaminomethyl)benzenesulfonamide
CID 107091649
3-bromo-N-tert-butyl-4-chlorobenzenesulfonamide
CID 106545074

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide (CID 107091310) is N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide is CCNCc1ccc(S(=O)(=O)NC(C)(C)C)cc1Cl.
What is the InChIKey of N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide?
The InChIKey is WFJYEARPZKLFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S/c1-5-15-9-10-6-7-11(8-12(10)14)19(17,18)16-13(2,3)4/h6-8,15-16H,5,9H2,1-4H3.
What are the key properties of N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide?
N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide has a molecular weight of 304.84 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 107091310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).