4-tert-butyl-N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrol-1-yl]butyl]benzenesulfonamide

C30H33FN2O3S — CID 141387307

IUPAC4-tert-butyl-N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrol-1-yl]butyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCCCn2cc(-c3ccc(O)cc3)c(-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C30H33FN2O3S/c1-30(2,3)24-10-16-27(17-11-24)37(35,36)32-18-4-5-19-33-20-28(22-6-12-25(31)13-7-22)29(21-33)23-8-14-26(34)15-9-23/h6-17,20-21,32,34H,4-5,18-19H2,1-3H3
InChIKeyRZJFHPJHMQBDRR-UHFFFAOYSA-N
MW520.67 g/mol
LogP6.72
Rot. Bonds9

About 4-tert-butyl-N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrol-1-yl]butyl]benzenesulfonamide

4-tert-butyl-N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrol-1-yl]butyl]benzenesulfonamide (PubChem CID 141387307) has the molecular formula C30H33FN2O3S and a molecular weight of 520.67 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrol-1-yl]butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrol-1-yl]butyl]benzenesulfonamide
PubChem CID141387307
Molecular FormulaC30H33FN2O3S
Molecular Weight520.67 g/mol
Exact Mass520.22
IUPAC Name4-tert-butyl-N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrol-1-yl]butyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCCCn2cc(-c3ccc(O)cc3)c(-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C30H33FN2O3S/c1-30(2,3)24-10-16-27(17-11-24)37(35,36)32-18-4-5-19-33-20-28(22-6-12-25(31)13-7-22)29(21-33)23-8-14-26(34)15-9-23/h6-17,20-21,32,34H,4-5,18-19H2,1-3H3
InChIKeyRZJFHPJHMQBDRR-UHFFFAOYSA-N
XLogP6.72
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 56.72
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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Related Compounds

N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2,5-dioxopyrrol-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 127025832
N-[4-[(4-tert-butylphenyl)sulfonylamino]butyl]acetamide
CID 110358631
4-tert-butyl-N-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 9340595
N-[3-[(4-tert-butylphenyl)sulfonylamino]propyl]-4-fluoro-N-(4-fluorophenyl)benzamide
CID 42726216
N-(4-hydroxybutyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 11682252
5-[(4-hydroxyphenyl)sulfonylamino]pentanamide
CID 114162417
tert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate
CID 4988429
4-fluoro-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 47298915
4-fluoro-N-(5-iodopentyl)benzenesulfonamide
CID 107322828
3-[(4-tert-butylphenyl)sulfonylamino]-N-(5-fluoro-2-methylphenyl)propanamide
CID 9211693
2-(4-fluorophenyl)-N-(4-hydroxybutyl)benzenesulfonamide
CID 11638382
2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
CID 135183823

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrol-1-yl]butyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrol-1-yl]butyl]benzenesulfonamide (CID 141387307) is 4-tert-butyl-N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrol-1-yl]butyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrol-1-yl]butyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrol-1-yl]butyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)NCCCCn2cc(-c3ccc(O)cc3)c(-c3ccc(F)cc3)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrol-1-yl]butyl]benzenesulfonamide?
The InChIKey is RZJFHPJHMQBDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O3S/c1-30(2,3)24-10-16-27(17-11-24)37(35,36)32-18-4-5-19-33-20-28(22-6-12-25(31)13-7-22)29(21-33)23-8-14-26(34)15-9-23/h6-17,20-21,32,34H,4-5,18-19H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrol-1-yl]butyl]benzenesulfonamide?
4-tert-butyl-N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrol-1-yl]butyl]benzenesulfonamide has a molecular weight of 520.67 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrol-1-yl]butyl]benzenesulfonamide is sourced from PubChem (CID 141387307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).