4-[4-[(2S)-4-[(3,4-dimethoxybenzoyl)amino]butan-2-yl]oxyphenyl]sulfinyloxane-4-carboxamide

C25H32N2O7S — CID 142186183

IUPAC4-[4-[(2S)-4-[(3,4-dimethoxybenzoyl)amino]butan-2-yl]oxyphenyl]sulfinyloxane-4-carboxamide
SMILESCOc1ccc(C(=O)NCC[C@H](C)Oc2ccc(S(=O)C3(C(N)=O)CCOCC3)cc2)cc1OC
InChIInChI=1S/C25H32N2O7S/c1-17(10-13-27-23(28)18-4-9-21(31-2)22(16-18)32-3)34-19-5-7-20(8-6-19)35(30)25(24(26)29)11-14-33-15-12-25/h4-9,16-17H,10-15H2,1-3H3,(H2,26,29)(H,27,28)/t17-,35?/m0/s1
InChIKeyWQEWXTPJAFPZNL-VCXWBMQSSA-N
MW504.61 g/mol
LogP2.43
Rot. Bonds11

About 4-[4-[(2S)-4-[(3,4-dimethoxybenzoyl)amino]butan-2-yl]oxyphenyl]sulfinyloxane-4-carboxamide

4-[4-[(2S)-4-[(3,4-dimethoxybenzoyl)amino]butan-2-yl]oxyphenyl]sulfinyloxane-4-carboxamide (PubChem CID 142186183) has the molecular formula C25H32N2O7S and a molecular weight of 504.61 g/mol. Its IUPAC name is 4-[4-[(2S)-4-[(3,4-dimethoxybenzoyl)amino]butan-2-yl]oxyphenyl]sulfinyloxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[(2S)-4-[(3,4-dimethoxybenzoyl)amino]butan-2-yl]oxyphenyl]sulfinyloxane-4-carboxamide
PubChem CID142186183
Molecular FormulaC25H32N2O7S
Molecular Weight504.61 g/mol
Exact Mass504.19
IUPAC Name4-[4-[(2S)-4-[(3,4-dimethoxybenzoyl)amino]butan-2-yl]oxyphenyl]sulfinyloxane-4-carboxamide
SMILESCOc1ccc(C(=O)NCC[C@H](C)Oc2ccc(S(=O)C3(C(N)=O)CCOCC3)cc2)cc1OC
InChIInChI=1S/C25H32N2O7S/c1-17(10-13-27-23(28)18-4-9-21(31-2)22(16-18)32-3)34-19-5-7-20(8-6-19)35(30)25(24(26)29)11-14-33-15-12-25/h4-9,16-17H,10-15H2,1-3H3,(H2,26,29)(H,27,28)/t17-,35?/m0/s1
InChIKeyWQEWXTPJAFPZNL-VCXWBMQSSA-N
XLogP2.43
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(2S)-4-[(3,4-dimethoxybenzoyl)amino]butan-2-yl]oxyphenyl]sulfinyloxane-4-carboxamide with MolForge

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Related Compounds

1-(2-methoxyethyl)-4-[4-[3-[(3-methyl-4-propan-2-yloxybenzoyl)amino]propoxy]phenyl]sulfinylpiperidine-4-carboxamide
CID 142895694
N-(3-aminobutyl)-3,4-dimethoxybenzamide
CID 63253883
N-(4-aminopentyl)-3,4-dimethoxybenzamide
CID 106122930
4-[[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120543129
N-(4-chloropentyl)-3,4-dimethoxybenzamide
CID 106129860
3,4-dimethoxy-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449461
3-hydroxy-4-methoxy-N-(3-methylbutyl)benzamide
CID 79600016
N-[3-(furan-3-yl)-3-hydroxypropyl]-3,4-dimethoxybenzamide
CID 121132771
N-(2-aminooxyethyl)-3,4-dimethoxybenzamide
CID 92931840
N-[2-(ethylamino)ethyl]-3,4-dimethoxybenzamide
CID 55100526
3-hydroxy-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methoxybenzamide
CID 103849817
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-fluorobenzamide
CID 112503018

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-4-[(3,4-dimethoxybenzoyl)amino]butan-2-yl]oxyphenyl]sulfinyloxane-4-carboxamide?
The IUPAC name of 4-[4-[(2S)-4-[(3,4-dimethoxybenzoyl)amino]butan-2-yl]oxyphenyl]sulfinyloxane-4-carboxamide (CID 142186183) is 4-[4-[(2S)-4-[(3,4-dimethoxybenzoyl)amino]butan-2-yl]oxyphenyl]sulfinyloxane-4-carboxamide.
What is the SMILES notation for 4-[4-[(2S)-4-[(3,4-dimethoxybenzoyl)amino]butan-2-yl]oxyphenyl]sulfinyloxane-4-carboxamide?
The canonical SMILES for 4-[4-[(2S)-4-[(3,4-dimethoxybenzoyl)amino]butan-2-yl]oxyphenyl]sulfinyloxane-4-carboxamide is COc1ccc(C(=O)NCC[C@H](C)Oc2ccc(S(=O)C3(C(N)=O)CCOCC3)cc2)cc1OC.
What is the InChIKey of 4-[4-[(2S)-4-[(3,4-dimethoxybenzoyl)amino]butan-2-yl]oxyphenyl]sulfinyloxane-4-carboxamide?
The InChIKey is WQEWXTPJAFPZNL-VCXWBMQSSA-N. The full InChI is InChI=1S/C25H32N2O7S/c1-17(10-13-27-23(28)18-4-9-21(31-2)22(16-18)32-3)34-19-5-7-20(8-6-19)35(30)25(24(26)29)11-14-33-15-12-25/h4-9,16-17H,10-15H2,1-3H3,(H2,26,29)(H,27,28)/t17-,35?/m0/s1.
What are the key properties of 4-[4-[(2S)-4-[(3,4-dimethoxybenzoyl)amino]butan-2-yl]oxyphenyl]sulfinyloxane-4-carboxamide?
4-[4-[(2S)-4-[(3,4-dimethoxybenzoyl)amino]butan-2-yl]oxyphenyl]sulfinyloxane-4-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 2.43, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-4-[(3,4-dimethoxybenzoyl)amino]butan-2-yl]oxyphenyl]sulfinyloxane-4-carboxamide is sourced from PubChem (CID 142186183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).