N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide

C15H26N2O2S — CID 106046653

IUPACN-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1cccc(S(=O)(=O)NC(C)CCC)c1
InChIInChI=1S/C15H26N2O2S/c1-4-7-13(3)17-20(18,19)15-9-6-8-14(11-15)12-16-10-5-2/h6,8-9,11,13,16-17H,4-5,7,10,12H2,1-3H3
InChIKeyYSXMMUJRCDCAIV-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.65
Rot. Bonds9

About N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide

N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide (PubChem CID 106046653) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide
PubChem CID106046653
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC NameN-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1cccc(S(=O)(=O)NC(C)CCC)c1
InChIInChI=1S/C15H26N2O2S/c1-4-7-13(3)17-20(18,19)15-9-6-8-14(11-15)12-16-10-5-2/h6,8-9,11,13,16-17H,4-5,7,10,12H2,1-3H3
InChIKeyYSXMMUJRCDCAIV-UHFFFAOYSA-N
XLogP2.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.65
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-pentan-3-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106032210
N-(1-methoxybutan-2-yl)-3-(propylaminomethyl)benzenesulfonamide
CID 106068380
4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106046336
3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 92510419
N-[1-(dimethylamino)propan-2-yl]-3-(ethylaminomethyl)benzenesulfonamide
CID 106074311
3,4-dimethyl-N-[(2R)-pentan-2-yl]benzenesulfonamide
CID 8893165
N-(4-methoxybutan-2-yl)-4-(propylaminomethyl)benzenesulfonamide
CID 64603458
3-fluoro-N-[(2R)-4-phenylbutan-2-yl]benzenesulfonamide
CID 40654245
N-pentan-2-yl-3-propanoylbenzenesulfonamide
CID 60872867
N-piperidin-1-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106075384
4-(ethylaminomethyl)-2-methoxy-N-pentan-2-ylbenzenesulfonamide
CID 106046618
3-(aminomethyl)-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 43579029

Frequently Asked Questions

What is the IUPAC name of N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide?
The IUPAC name of N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide (CID 106046653) is N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide is CCCNCc1cccc(S(=O)(=O)NC(C)CCC)c1.
What is the InChIKey of N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide?
The InChIKey is YSXMMUJRCDCAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-4-7-13(3)17-20(18,19)15-9-6-8-14(11-15)12-16-10-5-2/h6,8-9,11,13,16-17H,4-5,7,10,12H2,1-3H3.
What are the key properties of N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide?
N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide has a molecular weight of 298.45 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106046653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).