4-chloro-N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide

C23H24ClNO6S2 — CID 1242648

IUPAC4-chloro-N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)c2c(O)c(C)cc(NS(=O)(=O)c3ccc(Cl)cc3)c2C(C)C)cc1
InChIInChI=1S/C23H24ClNO6S2/c1-14(2)21-20(25-33(29,30)19-9-5-16(24)6-10-19)13-15(3)22(26)23(21)32(27,28)18-11-7-17(31-4)8-12-18/h5-14,25-26H,1-4H3
InChIKeyHAYAWZCGPORFKJ-UHFFFAOYSA-N
MW510.03 g/mol
LogP5.12
Rot. Bonds7

About 4-chloro-N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide

4-chloro-N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide (PubChem CID 1242648) has the molecular formula C23H24ClNO6S2 and a molecular weight of 510.03 g/mol. Its IUPAC name is 4-chloro-N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide
PubChem CID1242648
Molecular FormulaC23H24ClNO6S2
Molecular Weight510.03 g/mol
Exact Mass509.07
IUPAC Name4-chloro-N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)c2c(O)c(C)cc(NS(=O)(=O)c3ccc(Cl)cc3)c2C(C)C)cc1
InChIInChI=1S/C23H24ClNO6S2/c1-14(2)21-20(25-33(29,30)19-9-5-16(24)6-10-19)13-15(3)22(26)23(21)32(27,28)18-11-7-17(31-4)8-12-18/h5-14,25-26H,1-4H3
InChIKeyHAYAWZCGPORFKJ-UHFFFAOYSA-N
XLogP5.12
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.03
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide (CID 1242648) is 4-chloro-N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)c2c(O)c(C)cc(NS(=O)(=O)c3ccc(Cl)cc3)c2C(C)C)cc1.
What is the InChIKey of 4-chloro-N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide?
The InChIKey is HAYAWZCGPORFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO6S2/c1-14(2)21-20(25-33(29,30)19-9-5-16(24)6-10-19)13-15(3)22(26)23(21)32(27,28)18-11-7-17(31-4)8-12-18/h5-14,25-26H,1-4H3.
What are the key properties of 4-chloro-N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide?
4-chloro-N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide has a molecular weight of 510.03 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-hydroxy-3-(4-methoxyphenyl)sulfonyl-5-methyl-2-propan-2-ylphenyl]benzenesulfonamide is sourced from PubChem (CID 1242648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).