N-(4-amino-2-butoxyphenyl)-4-methylbenzenesulfonamide

C17H22N2O3S — CID 2174358

IUPACN-(4-amino-2-butoxyphenyl)-4-methylbenzenesulfonamide
SMILESCCCCOc1cc(N)ccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H22N2O3S/c1-3-4-11-22-17-12-14(18)7-10-16(17)19-23(20,21)15-8-5-13(2)6-9-15/h5-10,12,19H,3-4,11,18H2,1-2H3
InChIKeyMJZAFGGCKSUBPO-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.56
Rot. Bonds7

About N-(4-amino-2-butoxyphenyl)-4-methylbenzenesulfonamide

N-(4-amino-2-butoxyphenyl)-4-methylbenzenesulfonamide (PubChem CID 2174358) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is N-(4-amino-2-butoxyphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-amino-2-butoxyphenyl)-4-methylbenzenesulfonamide
PubChem CID2174358
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC NameN-(4-amino-2-butoxyphenyl)-4-methylbenzenesulfonamide
SMILESCCCCOc1cc(N)ccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H22N2O3S/c1-3-4-11-22-17-12-14(18)7-10-16(17)19-23(20,21)15-8-5-13(2)6-9-15/h5-10,12,19H,3-4,11,18H2,1-2H3
InChIKeyMJZAFGGCKSUBPO-UHFFFAOYSA-N
XLogP3.56
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-butoxyphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-amino-2-butoxyphenyl)-4-methylbenzenesulfonamide (CID 2174358) is N-(4-amino-2-butoxyphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-amino-2-butoxyphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-amino-2-butoxyphenyl)-4-methylbenzenesulfonamide is CCCCOc1cc(N)ccc1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(4-amino-2-butoxyphenyl)-4-methylbenzenesulfonamide?
The InChIKey is MJZAFGGCKSUBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-3-4-11-22-17-12-14(18)7-10-16(17)19-23(20,21)15-8-5-13(2)6-9-15/h5-10,12,19H,3-4,11,18H2,1-2H3.
What are the key properties of N-(4-amino-2-butoxyphenyl)-4-methylbenzenesulfonamide?
N-(4-amino-2-butoxyphenyl)-4-methylbenzenesulfonamide has a molecular weight of 334.44 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-butoxyphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 2174358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).