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

C27H42N2O4S — CID 4191630

IUPAC3-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-methoxybenzenesulfonamide
SMILESCCC(C)(C)c1ccc(OCCCCNS(=O)(=O)c2ccc(OC)c(N)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C27H42N2O4S/c1-8-26(3,4)20-12-14-24(22(18-20)27(5,6)9-2)33-17-11-10-16-29-34(30,31)21-13-15-25(32-7)23(28)19-21/h12-15,18-19,29H,8-11,16-17,28H2,1-7H3
InChIKeyDEYOXGCSSCPJIS-UHFFFAOYSA-N
MW490.71 g/mol
LogP5.79
Rot. Bonds13

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

3-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-methoxybenzenesulfonamide (PubChem CID 4191630) has the molecular formula C27H42N2O4S and a molecular weight of 490.71 g/mol. Its IUPAC name is 3-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-methoxybenzenesulfonamide
PubChem CID4191630
Molecular FormulaC27H42N2O4S
Molecular Weight490.71 g/mol
Exact Mass490.29
IUPAC Name3-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-methoxybenzenesulfonamide
SMILESCCC(C)(C)c1ccc(OCCCCNS(=O)(=O)c2ccc(OC)c(N)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C27H42N2O4S/c1-8-26(3,4)20-12-14-24(22(18-20)27(5,6)9-2)33-17-11-10-16-29-34(30,31)21-13-15-25(32-7)23(28)19-21/h12-15,18-19,29H,8-11,16-17,28H2,1-7H3
InChIKeyDEYOXGCSSCPJIS-UHFFFAOYSA-N
XLogP5.79
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.71
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide
CID 70362253
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide
CID 19681035
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide
CID 19681044
N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane
CID 158846355
3-amino-N-dodecyl-4-methoxybenzenesulfonamide
CID 3399543
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid
CID 170848277
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
3-amino-N-(6-hydroxyhexyl)-4-methoxybenzenesulfonamide
CID 107843502
3-amino-N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzenesulfonamide
CID 170848974
N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 3699992
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
3-amino-4-methoxy-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 104758508

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-methoxybenzenesulfonamide (CID 4191630) is 3-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-methoxybenzenesulfonamide is CCC(C)(C)c1ccc(OCCCCNS(=O)(=O)c2ccc(OC)c(N)c2)c(C(C)(C)CC)c1.
What is the InChIKey of 3-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-methoxybenzenesulfonamide?
The InChIKey is DEYOXGCSSCPJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O4S/c1-8-26(3,4)20-12-14-24(22(18-20)27(5,6)9-2)33-17-11-10-16-29-34(30,31)21-13-15-25(32-7)23(28)19-21/h12-15,18-19,29H,8-11,16-17,28H2,1-7H3.
What are the key properties of 3-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-methoxybenzenesulfonamide?
3-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-methoxybenzenesulfonamide has a molecular weight of 490.71 g/mol, XLogP of 5.79, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 4191630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).