N-[2-(4-tert-butylphenyl)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide

C25H28ClNO2S — CID 163217185

IUPACN-[2-(4-tert-butylphenyl)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(c2ccc(Cl)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H28ClNO2S/c1-18-5-15-23(16-6-18)30(28,29)27-17-24(20-9-13-22(26)14-10-20)19-7-11-21(12-8-19)25(2,3)4/h5-16,24,27H,17H2,1-4H3
InChIKeyKMGCQITXJLZTRA-UHFFFAOYSA-N
MW442.02 g/mol
LogP6.06
Rot. Bonds6

About N-[2-(4-tert-butylphenyl)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide

N-[2-(4-tert-butylphenyl)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 163217185) has the molecular formula C25H28ClNO2S and a molecular weight of 442.02 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide
PubChem CID163217185
Molecular FormulaC25H28ClNO2S
Molecular Weight442.02 g/mol
Exact Mass441.15
IUPAC NameN-[2-(4-tert-butylphenyl)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(c2ccc(Cl)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H28ClNO2S/c1-18-5-15-23(16-6-18)30(28,29)27-17-24(20-9-13-22(26)14-10-20)19-7-11-21(12-8-19)25(2,3)4/h5-16,24,27H,17H2,1-4H3
InChIKeyKMGCQITXJLZTRA-UHFFFAOYSA-N
XLogP6.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.02
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-tert-butylphenyl)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 163217184
N-[2-(4-chlorophenyl)-2-(2,4,6-trimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 23649731
N-[2-(4-chlorophenyl)-2-methoxyethyl]-4-methylbenzenesulfonamide
CID 134843251
N-[(2S)-2-(4-tert-butylphenyl)-2-ethoxyethyl]-4-methylbenzenesulfonamide
CID 139204992
N-[2-(4-chloroanilino)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide
CID 51356051
N-[(2R)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]butyl]-4-methylbenzenesulfonamide
CID 177474536
N-[2-(4-chlorophenyl)-2-propylsulfanylethyl]-4-methylbenzenesulfonamide
CID 51356515
4-tert-butyl-N-[(1S)-1-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 40744824
4-chloro-N-[2-(4-methylphenyl)sulfanyl-2-phenylethyl]benzenesulfonamide
CID 4544366
N-(2-aminopropyl)-4-tert-butylbenzenesulfonamide
CID 63733559
N-[2-(4-tert-butylphenyl)ethyl]-4-methylbenzenesulfonamide
CID 171485871
N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide
CID 11220593

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(4-tert-butylphenyl)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide (CID 163217185) is N-[2-(4-tert-butylphenyl)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-tert-butylphenyl)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(c2ccc(Cl)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is KMGCQITXJLZTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO2S/c1-18-5-15-23(16-6-18)30(28,29)27-17-24(20-9-13-22(26)14-10-20)19-7-11-21(12-8-19)25(2,3)4/h5-16,24,27H,17H2,1-4H3.
What are the key properties of N-[2-(4-tert-butylphenyl)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide?
N-[2-(4-tert-butylphenyl)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 442.02 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 163217185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).