N-[2-[2-tert-butyl-4-(4-methoxyphenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide

C27H37N3O3S — CID 24825355

IUPACN-[2-[2-tert-butyl-4-(4-methoxyphenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2[nH]c(C(C)(C)C)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H37N3O3S/c1-6-7-8-9-20-10-16-23(17-11-20)34(31,32)28-19-18-24-25(30-26(29-24)27(2,3)4)21-12-14-22(33-5)15-13-21/h10-17,28H,6-9,18-19H2,1-5H3,(H,29,30)
InChIKeyIOVZBAZXWPWNPL-UHFFFAOYSA-N
MW483.68 g/mol
LogP5.64
Rot. Bonds11

About N-[2-[2-tert-butyl-4-(4-methoxyphenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide

N-[2-[2-tert-butyl-4-(4-methoxyphenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide (PubChem CID 24825355) has the molecular formula C27H37N3O3S and a molecular weight of 483.68 g/mol. Its IUPAC name is N-[2-[2-tert-butyl-4-(4-methoxyphenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-tert-butyl-4-(4-methoxyphenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide
PubChem CID24825355
Molecular FormulaC27H37N3O3S
Molecular Weight483.68 g/mol
Exact Mass483.26
IUPAC NameN-[2-[2-tert-butyl-4-(4-methoxyphenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2[nH]c(C(C)(C)C)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H37N3O3S/c1-6-7-8-9-20-10-16-23(17-11-20)34(31,32)28-19-18-24-25(30-26(29-24)27(2,3)4)21-12-14-22(33-5)15-13-21/h10-17,28H,6-9,18-19H2,1-5H3,(H,29,30)
InChIKeyIOVZBAZXWPWNPL-UHFFFAOYSA-N
XLogP5.64
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.68
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-tert-butyl-4-(4-methoxyphenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide?
The IUPAC name of N-[2-[2-tert-butyl-4-(4-methoxyphenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide (CID 24825355) is N-[2-[2-tert-butyl-4-(4-methoxyphenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-tert-butyl-4-(4-methoxyphenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-tert-butyl-4-(4-methoxyphenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide is CCCCCc1ccc(S(=O)(=O)NCCc2[nH]c(C(C)(C)C)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[2-[2-tert-butyl-4-(4-methoxyphenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide?
The InChIKey is IOVZBAZXWPWNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3S/c1-6-7-8-9-20-10-16-23(17-11-20)34(31,32)28-19-18-24-25(30-26(29-24)27(2,3)4)21-12-14-22(33-5)15-13-21/h10-17,28H,6-9,18-19H2,1-5H3,(H,29,30).
What are the key properties of N-[2-[2-tert-butyl-4-(4-methoxyphenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide?
N-[2-[2-tert-butyl-4-(4-methoxyphenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide has a molecular weight of 483.68 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-tert-butyl-4-(4-methoxyphenyl)-1H-imidazol-5-yl]ethyl]-4-pentylbenzenesulfonamide is sourced from PubChem (CID 24825355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).