N-[3-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-2-methylbenzamide

C28H34N2O5S — CID 91514443

IUPACN-[3-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCC(O)(Cc1ccccc1)N(CC(C)C)S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C28H34N2O5S/c1-21(2)20-30(36(34,35)25-15-13-24(31)14-16-25)28(33,19-23-10-5-4-6-11-23)17-18-29-27(32)26-12-8-7-9-22(26)3/h4-16,21,31,33H,17-20H2,1-3H3,(H,29,32)
InChIKeySOVUYNYFGBYULZ-UHFFFAOYSA-N
MW510.66 g/mol
LogP4.10
Rot. Bonds11

About N-[3-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-2-methylbenzamide

N-[3-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-2-methylbenzamide (PubChem CID 91514443) has the molecular formula C28H34N2O5S and a molecular weight of 510.66 g/mol. Its IUPAC name is N-[3-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-2-methylbenzamide
PubChem CID91514443
Molecular FormulaC28H34N2O5S
Molecular Weight510.66 g/mol
Exact Mass510.22
IUPAC NameN-[3-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCC(O)(Cc1ccccc1)N(CC(C)C)S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C28H34N2O5S/c1-21(2)20-30(36(34,35)25-15-13-24(31)14-16-25)28(33,19-23-10-5-4-6-11-23)17-18-29-27(32)26-12-8-7-9-22(26)3/h4-16,21,31,33H,17-20H2,1-3H3,(H,29,32)
InChIKeySOVUYNYFGBYULZ-UHFFFAOYSA-N
XLogP4.10
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-2-methylbenzamide?
The IUPAC name of N-[3-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-2-methylbenzamide (CID 91514443) is N-[3-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-2-methylbenzamide?
The canonical SMILES for N-[3-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCCC(O)(Cc1ccccc1)N(CC(C)C)S(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of N-[3-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-2-methylbenzamide?
The InChIKey is SOVUYNYFGBYULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5S/c1-21(2)20-30(36(34,35)25-15-13-24(31)14-16-25)28(33,19-23-10-5-4-6-11-23)17-18-29-27(32)26-12-8-7-9-22(26)3/h4-16,21,31,33H,17-20H2,1-3H3,(H,29,32).
What are the key properties of N-[3-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-2-methylbenzamide?
N-[3-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-2-methylbenzamide has a molecular weight of 510.66 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutyl]-2-methylbenzamide is sourced from PubChem (CID 91514443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).