N-(1-methoxybutan-2-yl)-3-(propylaminomethyl)benzenesulfonamide

C15H26N2O3S — CID 106068380

IUPACN-(1-methoxybutan-2-yl)-3-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1cccc(S(=O)(=O)NC(CC)COC)c1
InChIInChI=1S/C15H26N2O3S/c1-4-9-16-11-13-7-6-8-15(10-13)21(18,19)17-14(5-2)12-20-3/h6-8,10,14,16-17H,4-5,9,11-12H2,1-3H3
InChIKeyFIHCBBNGGKOJAV-UHFFFAOYSA-N
MW314.45 g/mol
LogP1.89
Rot. Bonds10

About N-(1-methoxybutan-2-yl)-3-(propylaminomethyl)benzenesulfonamide

N-(1-methoxybutan-2-yl)-3-(propylaminomethyl)benzenesulfonamide (PubChem CID 106068380) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is N-(1-methoxybutan-2-yl)-3-(propylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-methoxybutan-2-yl)-3-(propylaminomethyl)benzenesulfonamide
PubChem CID106068380
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC NameN-(1-methoxybutan-2-yl)-3-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1cccc(S(=O)(=O)NC(CC)COC)c1
InChIInChI=1S/C15H26N2O3S/c1-4-9-16-11-13-7-6-8-15(10-13)21(18,19)17-14(5-2)12-20-3/h6-8,10,14,16-17H,4-5,9,11-12H2,1-3H3
InChIKeyFIHCBBNGGKOJAV-UHFFFAOYSA-N
XLogP1.89
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106046653
N-(1-methoxybutan-2-yl)-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106068312
3-(ethylaminomethyl)-N-(1-methoxybutan-2-yl)-4-methylbenzenesulfonamide
CID 106068281
N-(1-methoxybutan-2-yl)-4-phenylbenzenesulfonamide
CID 3754148
N-(1-amino-4-methylpentan-2-yl)-3-(methoxymethyl)benzenesulfonamide;hydrochloride
CID 119983345
N-piperidin-1-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106075384
3-chloro-4-fluoro-N-(1-methoxybutan-2-yl)benzenesulfonamide
CID 3821518
3-amino-4-bromo-N-(1-methoxybutan-2-yl)benzenesulfonamide
CID 115329434
3-(propylaminomethyl)-N-pyridin-2-ylbenzenesulfonamide
CID 106082573
3-(propylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide
CID 106070111
3-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)benzenesulfonamide
CID 103887495

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxybutan-2-yl)-3-(propylaminomethyl)benzenesulfonamide?
The IUPAC name of N-(1-methoxybutan-2-yl)-3-(propylaminomethyl)benzenesulfonamide (CID 106068380) is N-(1-methoxybutan-2-yl)-3-(propylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-(1-methoxybutan-2-yl)-3-(propylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-(1-methoxybutan-2-yl)-3-(propylaminomethyl)benzenesulfonamide is CCCNCc1cccc(S(=O)(=O)NC(CC)COC)c1.
What is the InChIKey of N-(1-methoxybutan-2-yl)-3-(propylaminomethyl)benzenesulfonamide?
The InChIKey is FIHCBBNGGKOJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-4-9-16-11-13-7-6-8-15(10-13)21(18,19)17-14(5-2)12-20-3/h6-8,10,14,16-17H,4-5,9,11-12H2,1-3H3.
What are the key properties of N-(1-methoxybutan-2-yl)-3-(propylaminomethyl)benzenesulfonamide?
N-(1-methoxybutan-2-yl)-3-(propylaminomethyl)benzenesulfonamide has a molecular weight of 314.45 g/mol, XLogP of 1.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxybutan-2-yl)-3-(propylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106068380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).