5-(benzenesulfonyl)-N-(2-phenylethyl)-2,4-di(propan-2-yl)benzenesulfonamide

C26H31NO4S2 — CID 57430176

IUPAC5-(benzenesulfonyl)-N-(2-phenylethyl)-2,4-di(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NCCc1ccccc1
InChIInChI=1S/C26H31NO4S2/c1-19(2)23-17-24(20(3)4)26(18-25(23)32(28,29)22-13-9-6-10-14-22)33(30,31)27-16-15-21-11-7-5-8-12-21/h5-14,17-20,27H,15-16H2,1-4H3
InChIKeyLKTSEXSWTATUMC-UHFFFAOYSA-N
MW485.67 g/mol
LogP5.29
Rot. Bonds9

About 5-(benzenesulfonyl)-N-(2-phenylethyl)-2,4-di(propan-2-yl)benzenesulfonamide

5-(benzenesulfonyl)-N-(2-phenylethyl)-2,4-di(propan-2-yl)benzenesulfonamide (PubChem CID 57430176) has the molecular formula C26H31NO4S2 and a molecular weight of 485.67 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-(2-phenylethyl)-2,4-di(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-(2-phenylethyl)-2,4-di(propan-2-yl)benzenesulfonamide
PubChem CID57430176
Molecular FormulaC26H31NO4S2
Molecular Weight485.67 g/mol
Exact Mass485.17
IUPAC Name5-(benzenesulfonyl)-N-(2-phenylethyl)-2,4-di(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NCCc1ccccc1
InChIInChI=1S/C26H31NO4S2/c1-19(2)23-17-24(20(3)4)26(18-25(23)32(28,29)22-13-9-6-10-14-22)33(30,31)27-16-15-21-11-7-5-8-12-21/h5-14,17-20,27H,15-16H2,1-4H3
InChIKeyLKTSEXSWTATUMC-UHFFFAOYSA-N
XLogP5.29
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methylaminomethyl)-N-(2-phenylethyl)benzenesulfonamide
CID 106060159
5-(benzenesulfonyl)-2-ethyl-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 57430146
2-chloro-5-methylsulfonyl-N-(2-phenylethyl)benzenesulfonamide
CID 134043562
5-(benzenesulfonyl)-2-ethyl-N-(3-phenylpropyl)benzenesulfonamide
CID 57430153
5-tert-butyl-2-propan-2-yl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 4915934
3-phenyl-N-(2-phenylethyl)-1-propan-2-ylpyrazole-4-sulfonamide
CID 42346454
1-(benzenesulfonyl)-2,4-di(propan-2-yl)benzene;sulfuryl dichloride
CID 174560883
2-cyano-N-(2-phenylethyl)benzenesulfonamide
CID 3500877
4-chloro-2,5-dimethyl-N-(2-phenylethyl)benzenesulfonamide
CID 3790089
4-methoxy-3,5-dimethyl-N-(2-phenylethyl)benzenesulfonamide
CID 112822931
4,5-dimethoxy-2-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 110758856
4-methoxy-N-(2-phenylethyl)naphthalene-1-sulfonamide
CID 741442

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-(2-phenylethyl)-2,4-di(propan-2-yl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-(2-phenylethyl)-2,4-di(propan-2-yl)benzenesulfonamide (CID 57430176) is 5-(benzenesulfonyl)-N-(2-phenylethyl)-2,4-di(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-(2-phenylethyl)-2,4-di(propan-2-yl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-(2-phenylethyl)-2,4-di(propan-2-yl)benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NCCc1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-N-(2-phenylethyl)-2,4-di(propan-2-yl)benzenesulfonamide?
The InChIKey is LKTSEXSWTATUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4S2/c1-19(2)23-17-24(20(3)4)26(18-25(23)32(28,29)22-13-9-6-10-14-22)33(30,31)27-16-15-21-11-7-5-8-12-21/h5-14,17-20,27H,15-16H2,1-4H3.
What are the key properties of 5-(benzenesulfonyl)-N-(2-phenylethyl)-2,4-di(propan-2-yl)benzenesulfonamide?
5-(benzenesulfonyl)-N-(2-phenylethyl)-2,4-di(propan-2-yl)benzenesulfonamide has a molecular weight of 485.67 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-(2-phenylethyl)-2,4-di(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 57430176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).