N-(4-chloro-2-formylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide

C22H28ClNO3S — CID 46918839

IUPACN-(4-chloro-2-formylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(Cl)cc2C=O)c(C(C)C)c1
InChIInChI=1S/C22H28ClNO3S/c1-13(2)16-10-19(14(3)4)22(20(11-16)15(5)6)28(26,27)24-21-8-7-18(23)9-17(21)12-25/h7-15,24H,1-6H3
InChIKeyYCIRMBFZXOROEN-UHFFFAOYSA-N
MW421.99 g/mol
LogP6.32
Rot. Bonds7

About N-(4-chloro-2-formylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-(4-chloro-2-formylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 46918839) has the molecular formula C22H28ClNO3S and a molecular weight of 421.99 g/mol. Its IUPAC name is N-(4-chloro-2-formylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2-formylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID46918839
Molecular FormulaC22H28ClNO3S
Molecular Weight421.99 g/mol
Exact Mass421.15
IUPAC NameN-(4-chloro-2-formylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(Cl)cc2C=O)c(C(C)C)c1
InChIInChI=1S/C22H28ClNO3S/c1-13(2)16-10-19(14(3)4)22(20(11-16)15(5)6)28(26,27)24-21-8-7-18(23)9-17(21)12-25/h7-15,24H,1-6H3
InChIKeyYCIRMBFZXOROEN-UHFFFAOYSA-N
XLogP6.32
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.99
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-formylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-(4-chloro-2-formylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 46918839) is N-(4-chloro-2-formylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(4-chloro-2-formylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-(4-chloro-2-formylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccc(Cl)cc2C=O)c(C(C)C)c1.
What is the InChIKey of N-(4-chloro-2-formylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is YCIRMBFZXOROEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO3S/c1-13(2)16-10-19(14(3)4)22(20(11-16)15(5)6)28(26,27)24-21-8-7-18(23)9-17(21)12-25/h7-15,24H,1-6H3.
What are the key properties of N-(4-chloro-2-formylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-(4-chloro-2-formylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 421.99 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-formylphenyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 46918839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).