2-[2-(dimethylamino)ethylsulfonyl]-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide

C22H30N2O4S — CID 97252565

IUPAC2-[2-(dimethylamino)ethylsulfonyl]-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide
SMILESCCN(C[C@@H](O)c1ccc(C)cc1)C(=O)c1ccccc1S(=O)(=O)CCN(C)C
InChIInChI=1S/C22H30N2O4S/c1-5-24(16-20(25)18-12-10-17(2)11-13-18)22(26)19-8-6-7-9-21(19)29(27,28)15-14-23(3)4/h6-13,20,25H,5,14-16H2,1-4H3/t20-/m1/s1
InChIKeyBGZPZBQUNXKYDE-HXUWFJFHSA-N
MW418.56 g/mol
LogP2.53
Rot. Bonds9

About 2-[2-(dimethylamino)ethylsulfonyl]-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide

2-[2-(dimethylamino)ethylsulfonyl]-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide (PubChem CID 97252565) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylsulfonyl]-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylsulfonyl]-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide
PubChem CID97252565
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name2-[2-(dimethylamino)ethylsulfonyl]-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide
SMILESCCN(C[C@@H](O)c1ccc(C)cc1)C(=O)c1ccccc1S(=O)(=O)CCN(C)C
InChIInChI=1S/C22H30N2O4S/c1-5-24(16-20(25)18-12-10-17(2)11-13-18)22(26)19-8-6-7-9-21(19)29(27,28)15-14-23(3)4/h6-13,20,25H,5,14-16H2,1-4H3/t20-/m1/s1
InChIKeyBGZPZBQUNXKYDE-HXUWFJFHSA-N
XLogP2.53
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-N-(2-ethylbutyl)-2-propylsulfonylbenzamide
CID 60621588
N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 111758398
N-methyl-N-(4-methylphenyl)-2-propylsulfonylbenzamide
CID 52850935
4-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamoyl]benzoic acid
CID 119186471
3-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-1-[2-hydroxy-2-(4-methylphenyl)ethyl]urea
CID 111722248
3-chloro-N-ethyl-N-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]pyridine-4-carboxamide
CID 97099338
2-[2-(dimethylamino)ethyl-methylamino]-1-(4-methylphenyl)ethanol
CID 63701341
N-[3-(dimethylamino)propyl]-2-propylsulfonylbenzamide
CID 17224742
N-ethyl-2-ethylsulfonyl-N-(2-hydroxy-2-methylpropyl)benzamide
CID 79377923
(2S)-2-amino-N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]propanamide
CID 119334130
N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-6-methylpyridine-3-carboxamide
CID 111758403
N-ethyl-N-(2-ethylbutyl)-2-propan-2-ylsulfonylbenzamide
CID 60621557

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylsulfonyl]-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide?
The IUPAC name of 2-[2-(dimethylamino)ethylsulfonyl]-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide (CID 97252565) is 2-[2-(dimethylamino)ethylsulfonyl]-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide.
What is the SMILES notation for 2-[2-(dimethylamino)ethylsulfonyl]-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide?
The canonical SMILES for 2-[2-(dimethylamino)ethylsulfonyl]-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide is CCN(C[C@@H](O)c1ccc(C)cc1)C(=O)c1ccccc1S(=O)(=O)CCN(C)C.
What is the InChIKey of 2-[2-(dimethylamino)ethylsulfonyl]-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide?
The InChIKey is BGZPZBQUNXKYDE-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-5-24(16-20(25)18-12-10-17(2)11-13-18)22(26)19-8-6-7-9-21(19)29(27,28)15-14-23(3)4/h6-13,20,25H,5,14-16H2,1-4H3/t20-/m1/s1.
What are the key properties of 2-[2-(dimethylamino)ethylsulfonyl]-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide?
2-[2-(dimethylamino)ethylsulfonyl]-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide has a molecular weight of 418.56 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylsulfonyl]-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 97252565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).