3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylbutanamide

C18H18N2O4S3 — CID 91363626

IUPAC3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylbutanamide
SMILESCC(CC(N)=O)Sc1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O
InChIInChI=1S/C18H18N2O4S3/c1-11(9-16(19)21)26-15-10-14(12-5-2-3-6-13(12)18(15)22)20-27(23,24)17-7-4-8-25-17/h2-8,10-11,20,22H,9H2,1H3,(H2,19,21)
InChIKeyNDTXOSQJGXFNGG-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.76
Rot. Bonds7

About 3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylbutanamide

3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylbutanamide (PubChem CID 91363626) has the molecular formula C18H18N2O4S3 and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylbutanamide.

Molecular Properties

Compound Name3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylbutanamide
PubChem CID91363626
Molecular FormulaC18H18N2O4S3
Molecular Weight422.55 g/mol
Exact Mass422.04
IUPAC Name3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylbutanamide
SMILESCC(CC(N)=O)Sc1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O
InChIInChI=1S/C18H18N2O4S3/c1-11(9-16(19)21)26-15-10-14(12-5-2-3-6-13(12)18(15)22)20-27(23,24)17-7-4-8-25-17/h2-8,10-11,20,22H,9H2,1H3,(H2,19,21)
InChIKeyNDTXOSQJGXFNGG-UHFFFAOYSA-N
XLogP3.76
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethylsulfanyl-4-hydroxynaphthalen-1-yl)thiophene-2-sulfonamide
CID 46908186
N-cyclopropyl-3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylpropanamide
CID 44609144
N-[4-hydroxy-3-(2-methyltetrazol-2-ium-1-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide
CID 137126428
2-(thiophen-2-ylsulfonylamino)benzamide
CID 769135
(2-amino-2-oxoethyl) 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620159
(2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate
CID 7720329
N-[4-hydroxy-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]naphthalen-1-yl]thiophene-2-sulfonamide
CID 90231674
methyl 2-hydroxy-3-(thiophen-2-ylsulfonylamino)benzoate
CID 108783728
N-[2-[(2R)-butan-2-yl]phenyl]thiophene-2-sulfonamide
CID 7949986
2-hydroxy-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 104833093
2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 143924227
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 7371081

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylbutanamide?
The IUPAC name of 3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylbutanamide (CID 91363626) is 3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylbutanamide.
What is the SMILES notation for 3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylbutanamide?
The canonical SMILES for 3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylbutanamide is CC(CC(N)=O)Sc1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O.
What is the InChIKey of 3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylbutanamide?
The InChIKey is NDTXOSQJGXFNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S3/c1-11(9-16(19)21)26-15-10-14(12-5-2-3-6-13(12)18(15)22)20-27(23,24)17-7-4-8-25-17/h2-8,10-11,20,22H,9H2,1H3,(H2,19,21).
What are the key properties of 3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylbutanamide?
3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylbutanamide has a molecular weight of 422.55 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylbutanamide is sourced from PubChem (CID 91363626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).