N-[(2S)-2-(4-tert-butylphenyl)-2-ethoxyethyl]-4-methylbenzenesulfonamide

C21H29NO3S — CID 139204992

IUPACN-[(2S)-2-(4-tert-butylphenyl)-2-ethoxyethyl]-4-methylbenzenesulfonamide
SMILESCCO[C@H](CNS(=O)(=O)c1ccc(C)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H29NO3S/c1-6-25-20(17-9-11-18(12-10-17)21(3,4)5)15-22-26(23,24)19-13-7-16(2)8-14-19/h7-14,20,22H,6,15H2,1-5H3/t20-/m1/s1
InChIKeyWWHOBEOHSVJHTK-HXUWFJFHSA-N
MW375.53 g/mol
LogP4.35
Rot. Bonds7

About N-[(2S)-2-(4-tert-butylphenyl)-2-ethoxyethyl]-4-methylbenzenesulfonamide

N-[(2S)-2-(4-tert-butylphenyl)-2-ethoxyethyl]-4-methylbenzenesulfonamide (PubChem CID 139204992) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is N-[(2S)-2-(4-tert-butylphenyl)-2-ethoxyethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-tert-butylphenyl)-2-ethoxyethyl]-4-methylbenzenesulfonamide
PubChem CID139204992
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC NameN-[(2S)-2-(4-tert-butylphenyl)-2-ethoxyethyl]-4-methylbenzenesulfonamide
SMILESCCO[C@H](CNS(=O)(=O)c1ccc(C)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H29NO3S/c1-6-25-20(17-9-11-18(12-10-17)21(3,4)5)15-22-26(23,24)19-13-7-16(2)8-14-19/h7-14,20,22H,6,15H2,1-5H3/t20-/m1/s1
InChIKeyWWHOBEOHSVJHTK-HXUWFJFHSA-N
XLogP4.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-tert-butylphenyl)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 163217184
N-[2-(4-tert-butylphenyl)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide
CID 163217185
N-[3-ethoxy-3-(4-methoxyphenyl)propyl]-4-methylbenzenesulfonamide
CID 102320005
N-[2-methoxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 12032651
N-[2-(4-chlorophenyl)-2-methoxyethyl]-4-methylbenzenesulfonamide
CID 134843251
4-tert-butyl-N-ethylbenzenesulfonamide
CID 846956
N-(2-aminopropyl)-4-tert-butylbenzenesulfonamide
CID 63733559
4-tert-butyl-N-(2-methoxy-2-thiophen-3-ylethyl)benzenesulfonamide
CID 90584060
N-[2-(4-tert-butylphenyl)ethyl]-4-methylbenzenesulfonamide
CID 171485871
4-methyl-N-[(2S)-2-(2-methylphenoxy)-2-phenylethyl]benzenesulfonamide
CID 57408238
3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936753
N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 175193129

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-tert-butylphenyl)-2-ethoxyethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(4-tert-butylphenyl)-2-ethoxyethyl]-4-methylbenzenesulfonamide (CID 139204992) is N-[(2S)-2-(4-tert-butylphenyl)-2-ethoxyethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(4-tert-butylphenyl)-2-ethoxyethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(4-tert-butylphenyl)-2-ethoxyethyl]-4-methylbenzenesulfonamide is CCO[C@H](CNS(=O)(=O)c1ccc(C)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(2S)-2-(4-tert-butylphenyl)-2-ethoxyethyl]-4-methylbenzenesulfonamide?
The InChIKey is WWHOBEOHSVJHTK-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-6-25-20(17-9-11-18(12-10-17)21(3,4)5)15-22-26(23,24)19-13-7-16(2)8-14-19/h7-14,20,22H,6,15H2,1-5H3/t20-/m1/s1.
What are the key properties of N-[(2S)-2-(4-tert-butylphenyl)-2-ethoxyethyl]-4-methylbenzenesulfonamide?
N-[(2S)-2-(4-tert-butylphenyl)-2-ethoxyethyl]-4-methylbenzenesulfonamide has a molecular weight of 375.53 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-tert-butylphenyl)-2-ethoxyethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 139204992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).