3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide

C25H27N3O6S2 — CID 18902863

IUPAC3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H27N3O6S2/c1-4-23(25(30)27-17-9-11-20(12-10-17)36(26,31)32)35-19-7-5-6-18(15-19)28-24(29)16-8-13-21(33-2)22(14-16)34-3/h5-15,23H,4H2,1-3H3,(H,27,30)(H,28,29)(H2,26,31,32)
InChIKeyBHHVWHZFGHELEV-UHFFFAOYSA-N
MW529.64 g/mol
LogP4.11
Rot. Bonds10

About 3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide

3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18902863) has the molecular formula C25H27N3O6S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
PubChem CID18902863
Molecular FormulaC25H27N3O6S2
Molecular Weight529.64 g/mol
Exact Mass529.13
IUPAC Name3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H27N3O6S2/c1-4-23(25(30)27-17-9-11-20(12-10-17)36(26,31)32)35-19-7-5-6-18(15-19)28-24(29)16-8-13-21(33-2)22(14-16)34-3/h5-15,23H,4H2,1-3H3,(H,27,30)(H,28,29)(H2,26,31,32)
InChIKeyBHHVWHZFGHELEV-UHFFFAOYSA-N
XLogP4.11
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902823
4-fluoro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18904303
4-nitro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18905455
N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902852
2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 18901711
3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid
CID 18902868
N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902870
2,4-dichloro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18902287
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902925
4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18903718
ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18907153
3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 18902904

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide (CID 18902863) is 3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is BHHVWHZFGHELEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S2/c1-4-23(25(30)27-17-9-11-20(12-10-17)36(26,31)32)35-19-7-5-6-18(15-19)28-24(29)16-8-13-21(33-2)22(14-16)34-3/h5-15,23H,4H2,1-3H3,(H,27,30)(H,28,29)(H2,26,31,32).
What are the key properties of 3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide?
3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 529.64 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18902863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).