2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide

C20H25N3O4S2 — CID 18901711

IUPAC2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide
SMILESCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C20H25N3O4S2/c1-3-6-19(24)22-15-7-5-8-16(13-15)28-18(4-2)20(25)23-14-9-11-17(12-10-14)29(21,26)27/h5,7-13,18H,3-4,6H2,1-2H3,(H,22,24)(H,23,25)(H2,21,26,27)
InChIKeySGVAHLMYCIUBEL-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.58
Rot. Bonds9

About 2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide

2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide (PubChem CID 18901711) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide.

Molecular Properties

Compound Name2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide
PubChem CID18901711
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Name2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide
SMILESCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C20H25N3O4S2/c1-3-6-19(24)22-15-7-5-8-16(13-15)28-18(4-2)20(25)23-14-9-11-17(12-10-14)29(21,26)27/h5,7-13,18H,3-4,6H2,1-2H3,(H,22,24)(H,23,25)(H2,21,26,27)
InChIKeySGVAHLMYCIUBEL-UHFFFAOYSA-N
XLogP3.58
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18904303
2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide
CID 18901661
4-nitro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18905455
2,4-dichloro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18902287
3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18902863
4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid
CID 18897156
2-[3-(butanoylamino)phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18901651
N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903101
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901782
N-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903161
N-(4-chlorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905978
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 17017883

Frequently Asked Questions

What is the IUPAC name of 2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide?
The IUPAC name of 2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide (CID 18901711) is 2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide.
What is the SMILES notation for 2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide?
The canonical SMILES for 2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide is CCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide?
The InChIKey is SGVAHLMYCIUBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-3-6-19(24)22-15-7-5-8-16(13-15)28-18(4-2)20(25)23-14-9-11-17(12-10-14)29(21,26)27/h5,7-13,18H,3-4,6H2,1-2H3,(H,22,24)(H,23,25)(H2,21,26,27).
What are the key properties of 2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide?
2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide has a molecular weight of 435.57 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide is sourced from PubChem (CID 18901711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).