N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide

C21H28N2O6S — CID 28557637

IUPACN-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)NC(C)C)c2)cc1OC
InChIInChI=1S/C21H28N2O6S/c1-13(2)23-30(25,26)20-12-16(8-10-18(20)28-5)21(24)22-14(3)15-7-9-17(27-4)19(11-15)29-6/h7-14,23H,1-6H3,(H,22,24)/t14-/m1/s1
InChIKeyZNMRFWBKVWXHJF-CQSZACIVSA-N
MW436.53 g/mol
LogP2.89
Rot. Bonds9

About N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide

N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide (PubChem CID 28557637) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
PubChem CID28557637
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC NameN-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)NC(C)C)c2)cc1OC
InChIInChI=1S/C21H28N2O6S/c1-13(2)23-30(25,26)20-12-16(8-10-18(20)28-5)21(24)22-14(3)15-7-9-17(27-4)19(11-15)29-6/h7-14,23H,1-6H3,(H,22,24)/t14-/m1/s1
InChIKeyZNMRFWBKVWXHJF-CQSZACIVSA-N
XLogP2.89
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-(methylsulfamoyl)benzamide
CID 28557669
N-[(1S)-1-(3-bromophenyl)ethyl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 28557646
N-butan-2-yl-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 45373494
3-(benzylsulfamoyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-methoxybenzamide
CID 28557712
3-(diethylsulfamoyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methoxybenzamide
CID 43874005
4-tert-butyl-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1344308
4-methoxy-3-(propan-2-ylsulfamoyl)-N-(1-pyridin-2-ylethyl)benzamide
CID 24645477
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-methylbenzamide
CID 43874097
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-ylbenzamide
CID 17329415
3-(diethylsulfamoyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzamide
CID 55595903
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 94026864
methyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55995317

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide?
The IUPAC name of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide (CID 28557637) is N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide?
The canonical SMILES for N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide is COc1ccc([C@@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)NC(C)C)c2)cc1OC.
What is the InChIKey of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide?
The InChIKey is ZNMRFWBKVWXHJF-CQSZACIVSA-N. The full InChI is InChI=1S/C21H28N2O6S/c1-13(2)23-30(25,26)20-12-16(8-10-18(20)28-5)21(24)22-14(3)15-7-9-17(27-4)19(11-15)29-6/h7-14,23H,1-6H3,(H,22,24)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide?
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide has a molecular weight of 436.53 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide is sourced from PubChem (CID 28557637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).