benzyl 4-(dimethylamino)-2-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-propan-2-ylbutanoate

C23H30N2O6S — CID 70094582

IUPACbenzyl 4-(dimethylamino)-2-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-propan-2-ylbutanoate
SMILESCOc1ccc(S(=O)(=O)NC(CC(=O)N(C)C)(C(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C23H30N2O6S/c1-17(2)23(15-21(26)25(3)4,22(27)31-16-18-9-7-6-8-10-18)24-32(28,29)20-13-11-19(30-5)12-14-20/h6-14,17,24H,15-16H2,1-5H3
InChIKeyLTARWPCKSJTDQG-UHFFFAOYSA-N
MW462.57 g/mol
LogP2.59
Rot. Bonds10

About benzyl 4-(dimethylamino)-2-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-propan-2-ylbutanoate

benzyl 4-(dimethylamino)-2-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-propan-2-ylbutanoate (PubChem CID 70094582) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is benzyl 4-(dimethylamino)-2-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-propan-2-ylbutanoate.

Molecular Properties

Compound Namebenzyl 4-(dimethylamino)-2-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-propan-2-ylbutanoate
PubChem CID70094582
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Namebenzyl 4-(dimethylamino)-2-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-propan-2-ylbutanoate
SMILESCOc1ccc(S(=O)(=O)NC(CC(=O)N(C)C)(C(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C23H30N2O6S/c1-17(2)23(15-21(26)25(3)4,22(27)31-16-18-9-7-6-8-10-18)24-32(28,29)20-13-11-19(30-5)12-14-20/h6-14,17,24H,15-16H2,1-5H3
InChIKeyLTARWPCKSJTDQG-UHFFFAOYSA-N
XLogP2.59
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-amino-2-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-4-oxo-2-propan-2-ylbutanoate
CID 70094571
benzyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 122231425
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 57196287
benzyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]acetyl]amino]acetate
CID 24643715
ethyl (2R,3S)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 71614605
ethyl (2R,3R)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 71615190
benzyl 2-(4-methoxyanilino)propanoate
CID 164679734
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
ethyl 2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 101017331
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 10594938
tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate
CID 25180862
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-phenylpropanoate
CID 10948439

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(dimethylamino)-2-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-propan-2-ylbutanoate?
The IUPAC name of benzyl 4-(dimethylamino)-2-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-propan-2-ylbutanoate (CID 70094582) is benzyl 4-(dimethylamino)-2-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-propan-2-ylbutanoate.
What is the SMILES notation for benzyl 4-(dimethylamino)-2-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-propan-2-ylbutanoate?
The canonical SMILES for benzyl 4-(dimethylamino)-2-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-propan-2-ylbutanoate is COc1ccc(S(=O)(=O)NC(CC(=O)N(C)C)(C(=O)OCc2ccccc2)C(C)C)cc1.
What is the InChIKey of benzyl 4-(dimethylamino)-2-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-propan-2-ylbutanoate?
The InChIKey is LTARWPCKSJTDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-17(2)23(15-21(26)25(3)4,22(27)31-16-18-9-7-6-8-10-18)24-32(28,29)20-13-11-19(30-5)12-14-20/h6-14,17,24H,15-16H2,1-5H3.
What are the key properties of benzyl 4-(dimethylamino)-2-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-propan-2-ylbutanoate?
benzyl 4-(dimethylamino)-2-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-propan-2-ylbutanoate has a molecular weight of 462.57 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(dimethylamino)-2-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-propan-2-ylbutanoate is sourced from PubChem (CID 70094582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).