3-amino-N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzenesulfonamide

C26H39ClN2O3S — CID 170848974

IUPAC3-amino-N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzenesulfonamide
SMILESCCC(CNS(=O)(=O)c1ccc(Cl)c(N)c1)Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC
InChIInChI=1S/C26H39ClN2O3S/c1-8-19(17-29-33(30,31)20-12-13-22(27)23(28)16-20)32-24-14-11-18(25(4,5)9-2)15-21(24)26(6,7)10-3/h11-16,19,29H,8-10,17,28H2,1-7H3
InChIKeyQYHIKXKLZNXCOU-UHFFFAOYSA-N
MW495.13 g/mol
LogP6.43
Rot. Bonds11

About 3-amino-N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzenesulfonamide

3-amino-N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzenesulfonamide (PubChem CID 170848974) has the molecular formula C26H39ClN2O3S and a molecular weight of 495.13 g/mol. Its IUPAC name is 3-amino-N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzenesulfonamide
PubChem CID170848974
Molecular FormulaC26H39ClN2O3S
Molecular Weight495.13 g/mol
Exact Mass494.24
IUPAC Name3-amino-N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzenesulfonamide
SMILESCCC(CNS(=O)(=O)c1ccc(Cl)c(N)c1)Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC
InChIInChI=1S/C26H39ClN2O3S/c1-8-19(17-29-33(30,31)20-12-13-22(27)23(28)16-20)32-24-14-11-18(25(4,5)9-2)15-21(24)26(6,7)10-3/h11-16,19,29H,8-10,17,28H2,1-7H3
InChIKeyQYHIKXKLZNXCOU-UHFFFAOYSA-N
XLogP6.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.13
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 92846699
3-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-methoxybenzenesulfonamide
CID 4191630
3-amino-4-chloro-N-(2,2-difluoroethyl)benzenesulfonamide
CID 115405354
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-ethylpentanoyl chloride
CID 56606464
3-amino-4-chloro-N-(3-methylbutyl)benzenesulfonamide
CID 29267246
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide
CID 70362253
methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoate
CID 54082912
3-amino-4-chloro-N-dodecylbenzenesulfonamide
CID 5086420
3-[(3-amino-4-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274921
3-amino-4-chloro-N-[(4-ethylphenyl)methyl]benzenesulfonamide
CID 106899207
3-amino-4-chloro-N-(3-hydroxybutyl)benzenesulfonamide
CID 53409667
3-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide
CID 106139850

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzenesulfonamide?
The IUPAC name of 3-amino-N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzenesulfonamide (CID 170848974) is 3-amino-N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzenesulfonamide is CCC(CNS(=O)(=O)c1ccc(Cl)c(N)c1)Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC.
What is the InChIKey of 3-amino-N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzenesulfonamide?
The InChIKey is QYHIKXKLZNXCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39ClN2O3S/c1-8-19(17-29-33(30,31)20-12-13-22(27)23(28)16-20)32-24-14-11-18(25(4,5)9-2)15-21(24)26(6,7)10-3/h11-16,19,29H,8-10,17,28H2,1-7H3.
What are the key properties of 3-amino-N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzenesulfonamide?
3-amino-N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzenesulfonamide has a molecular weight of 495.13 g/mol, XLogP of 6.43, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 170848974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).