N-(3-aminobutyl)-4-(4-methoxyphenoxy)benzenesulfonamide

C17H22N2O4S — CID 119972545

IUPACN-(3-aminobutyl)-4-(4-methoxyphenoxy)benzenesulfonamide
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)NCCC(C)N)cc2)cc1
InChIInChI=1S/C17H22N2O4S/c1-13(18)11-12-19-24(20,21)17-9-7-16(8-10-17)23-15-5-3-14(22-2)4-6-15/h3-10,13,19H,11-12,18H2,1-2H3
InChIKeyPBKLKUKZUVVZLR-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.50
Rot. Bonds8

About N-(3-aminobutyl)-4-(4-methoxyphenoxy)benzenesulfonamide

N-(3-aminobutyl)-4-(4-methoxyphenoxy)benzenesulfonamide (PubChem CID 119972545) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-(3-aminobutyl)-4-(4-methoxyphenoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-4-(4-methoxyphenoxy)benzenesulfonamide
PubChem CID119972545
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC NameN-(3-aminobutyl)-4-(4-methoxyphenoxy)benzenesulfonamide
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)NCCC(C)N)cc2)cc1
InChIInChI=1S/C17H22N2O4S/c1-13(18)11-12-19-24(20,21)17-9-7-16(8-10-17)23-15-5-3-14(22-2)4-6-15/h3-10,13,19H,11-12,18H2,1-2H3
InChIKeyPBKLKUKZUVVZLR-UHFFFAOYSA-N
XLogP2.50
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminobutyl)-4-(2-chlorophenoxy)benzenesulfonamide;hydrochloride
CID 119972685
N-(3-aminobutyl)-4-(3-methylbutoxy)benzenesulfonamide
CID 119972668
4-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]benzenesulfonamide
CID 119964872
4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
N-(3-aminobutyl)-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119972364
4-methoxy-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62663524
N-(3-aminobutyl)-4-(2-methoxyethyl)benzenesulfonamide;hydrochloride
CID 119972659
N-[(3R)-3-aminobutyl]-4-(dimethylamino)benzenesulfonamide
CID 139492880
4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]pentyl]benzenesulfonamide
CID 3409975
N-(3-chloro-4-methoxybutyl)-4-methoxybenzenesulfonamide
CID 106245506
N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 2055080
N-[2-(2-methoxyethylamino)ethyl]-4-(4-methoxyphenoxy)benzenesulfonamide;hydrochloride
CID 120717957

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-4-(4-methoxyphenoxy)benzenesulfonamide?
The IUPAC name of N-(3-aminobutyl)-4-(4-methoxyphenoxy)benzenesulfonamide (CID 119972545) is N-(3-aminobutyl)-4-(4-methoxyphenoxy)benzenesulfonamide.
What is the SMILES notation for N-(3-aminobutyl)-4-(4-methoxyphenoxy)benzenesulfonamide?
The canonical SMILES for N-(3-aminobutyl)-4-(4-methoxyphenoxy)benzenesulfonamide is COc1ccc(Oc2ccc(S(=O)(=O)NCCC(C)N)cc2)cc1.
What is the InChIKey of N-(3-aminobutyl)-4-(4-methoxyphenoxy)benzenesulfonamide?
The InChIKey is PBKLKUKZUVVZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-13(18)11-12-19-24(20,21)17-9-7-16(8-10-17)23-15-5-3-14(22-2)4-6-15/h3-10,13,19H,11-12,18H2,1-2H3.
What are the key properties of N-(3-aminobutyl)-4-(4-methoxyphenoxy)benzenesulfonamide?
N-(3-aminobutyl)-4-(4-methoxyphenoxy)benzenesulfonamide has a molecular weight of 350.44 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-4-(4-methoxyphenoxy)benzenesulfonamide is sourced from PubChem (CID 119972545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).