N-[2-(3-tert-butylphenoxy)ethyl]-4-propan-2-yloxybenzenesulfonamide

C21H29NO4S — CID 113100521

IUPACN-[2-(3-tert-butylphenoxy)ethyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)NCCOc2cccc(C(C)(C)C)c2)cc1
InChIInChI=1S/C21H29NO4S/c1-16(2)26-18-9-11-20(12-10-18)27(23,24)22-13-14-25-19-8-6-7-17(15-19)21(3,4)5/h6-12,15-16,22H,13-14H2,1-5H3
InChIKeyRDHUZXKEFSCGCD-UHFFFAOYSA-N
MW391.53 g/mol
LogP4.13
Rot. Bonds8

About N-[2-(3-tert-butylphenoxy)ethyl]-4-propan-2-yloxybenzenesulfonamide

N-[2-(3-tert-butylphenoxy)ethyl]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 113100521) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is N-[2-(3-tert-butylphenoxy)ethyl]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-tert-butylphenoxy)ethyl]-4-propan-2-yloxybenzenesulfonamide
PubChem CID113100521
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC NameN-[2-(3-tert-butylphenoxy)ethyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)NCCOc2cccc(C(C)(C)C)c2)cc1
InChIInChI=1S/C21H29NO4S/c1-16(2)26-18-9-11-20(12-10-18)27(23,24)22-13-14-25-19-8-6-7-17(15-19)21(3,4)5/h6-12,15-16,22H,13-14H2,1-5H3
InChIKeyRDHUZXKEFSCGCD-UHFFFAOYSA-N
XLogP4.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 113099165
N-[2-(3-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 113100503
N-[2-(2,3-dimethylphenoxy)ethyl]-4-propan-2-yloxybenzenesulfonamide
CID 113100982
1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-propan-2-yloxyphenyl)urea
CID 112972774
3,4-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 30366037
4-propan-2-yloxy-N-(2-quinolin-8-yloxyethyl)benzenesulfonamide
CID 113102304
N-[2-(3-bromophenoxy)ethyl]-4-methoxybenzenesulfonamide
CID 113099676
N-(2-phenoxyethyl)-4-propan-2-ylbenzenesulfonamide
CID 3858812
4-amino-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 9158032
3-[(4-tert-butylphenyl)sulfonylamino]-N-(4-propan-2-yloxyphenyl)propanamide
CID 60516647
3-fluoro-4-methoxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 30867180
4-propan-2-yloxy-N-(2-pyrrol-1-ylethyl)benzenesulfonamide
CID 110716379

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-tert-butylphenoxy)ethyl]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of N-[2-(3-tert-butylphenoxy)ethyl]-4-propan-2-yloxybenzenesulfonamide (CID 113100521) is N-[2-(3-tert-butylphenoxy)ethyl]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for N-[2-(3-tert-butylphenoxy)ethyl]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for N-[2-(3-tert-butylphenoxy)ethyl]-4-propan-2-yloxybenzenesulfonamide is CC(C)Oc1ccc(S(=O)(=O)NCCOc2cccc(C(C)(C)C)c2)cc1.
What is the InChIKey of N-[2-(3-tert-butylphenoxy)ethyl]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is RDHUZXKEFSCGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-16(2)26-18-9-11-20(12-10-18)27(23,24)22-13-14-25-19-8-6-7-17(15-19)21(3,4)5/h6-12,15-16,22H,13-14H2,1-5H3.
What are the key properties of N-[2-(3-tert-butylphenoxy)ethyl]-4-propan-2-yloxybenzenesulfonamide?
N-[2-(3-tert-butylphenoxy)ethyl]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 391.53 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-tert-butylphenoxy)ethyl]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 113100521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).