N-(2-methylbutan-2-yl)-4-[2-(propylamino)ethyl]benzenesulfonamide

C16H28N2O2S — CID 106031498

IUPACN-(2-methylbutan-2-yl)-4-[2-(propylamino)ethyl]benzenesulfonamide
SMILESCCCNCCc1ccc(S(=O)(=O)NC(C)(C)CC)cc1
InChIInChI=1S/C16H28N2O2S/c1-5-12-17-13-11-14-7-9-15(10-8-14)21(19,20)18-16(3,4)6-2/h7-10,17-18H,5-6,11-13H2,1-4H3
InChIKeyCBBFMUIADMJVNT-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.70
Rot. Bonds9

About N-(2-methylbutan-2-yl)-4-[2-(propylamino)ethyl]benzenesulfonamide

N-(2-methylbutan-2-yl)-4-[2-(propylamino)ethyl]benzenesulfonamide (PubChem CID 106031498) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is N-(2-methylbutan-2-yl)-4-[2-(propylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methylbutan-2-yl)-4-[2-(propylamino)ethyl]benzenesulfonamide
PubChem CID106031498
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC NameN-(2-methylbutan-2-yl)-4-[2-(propylamino)ethyl]benzenesulfonamide
SMILESCCCNCCc1ccc(S(=O)(=O)NC(C)(C)CC)cc1
InChIInChI=1S/C16H28N2O2S/c1-5-12-17-13-11-14-7-9-15(10-8-14)21(19,20)18-16(3,4)6-2/h7-10,17-18H,5-6,11-13H2,1-4H3
InChIKeyCBBFMUIADMJVNT-UHFFFAOYSA-N
XLogP2.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylbutan-2-yl)-4-propylbenzenesulfonamide
CID 19682071
N-(2-methylbutan-2-yl)-4-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 106031454
4-[2-(cyclopropylamino)ethyl]-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031297
4-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 841727
N-(2-methylsulfanylethyl)-4-[2-(propylamino)ethyl]benzenesulfonamide
CID 106063705
4-propyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716159
4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 84556988
N-(2-methylbutan-2-yl)-1-[4-(propylaminomethyl)phenyl]methanesulfonamide
CID 106031496
N-[2-(4-propylphenyl)ethyl]propan-1-amine
CID 62801755
N-[2-(4-ethylphenyl)ethyl]propan-1-amine
CID 62550246
4-[2-(ethylamino)ethoxy]-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031479
N-(2-methylbutan-2-yl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide
CID 106031589

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutan-2-yl)-4-[2-(propylamino)ethyl]benzenesulfonamide?
The IUPAC name of N-(2-methylbutan-2-yl)-4-[2-(propylamino)ethyl]benzenesulfonamide (CID 106031498) is N-(2-methylbutan-2-yl)-4-[2-(propylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methylbutan-2-yl)-4-[2-(propylamino)ethyl]benzenesulfonamide?
The canonical SMILES for N-(2-methylbutan-2-yl)-4-[2-(propylamino)ethyl]benzenesulfonamide is CCCNCCc1ccc(S(=O)(=O)NC(C)(C)CC)cc1.
What is the InChIKey of N-(2-methylbutan-2-yl)-4-[2-(propylamino)ethyl]benzenesulfonamide?
The InChIKey is CBBFMUIADMJVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-5-12-17-13-11-14-7-9-15(10-8-14)21(19,20)18-16(3,4)6-2/h7-10,17-18H,5-6,11-13H2,1-4H3.
What are the key properties of N-(2-methylbutan-2-yl)-4-[2-(propylamino)ethyl]benzenesulfonamide?
N-(2-methylbutan-2-yl)-4-[2-(propylamino)ethyl]benzenesulfonamide has a molecular weight of 312.48 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutan-2-yl)-4-[2-(propylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 106031498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).