N-cyclopropyl-3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylpropanamide

C20H20N2O4S3 — CID 44609144

IUPACN-cyclopropyl-3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylpropanamide
SMILESO=C(CCSc1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O)NC1CC1
InChIInChI=1S/C20H20N2O4S3/c23-18(21-13-7-8-13)9-11-27-17-12-16(14-4-1-2-5-15(14)20(17)24)22-29(25,26)19-6-3-10-28-19/h1-6,10,12-13,22,24H,7-9,11H2,(H,21,23)
InChIKeyGPYUIWYLZMSSOP-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.17
Rot. Bonds8

About N-cyclopropyl-3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylpropanamide

N-cyclopropyl-3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylpropanamide (PubChem CID 44609144) has the molecular formula C20H20N2O4S3 and a molecular weight of 448.59 g/mol. Its IUPAC name is N-cyclopropyl-3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylpropanamide
PubChem CID44609144
Molecular FormulaC20H20N2O4S3
Molecular Weight448.59 g/mol
Exact Mass448.06
IUPAC NameN-cyclopropyl-3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylpropanamide
SMILESO=C(CCSc1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O)NC1CC1
InChIInChI=1S/C20H20N2O4S3/c23-18(21-13-7-8-13)9-11-27-17-12-16(14-4-1-2-5-15(14)20(17)24)22-29(25,26)19-6-3-10-28-19/h1-6,10,12-13,22,24H,7-9,11H2,(H,21,23)
InChIKeyGPYUIWYLZMSSOP-UHFFFAOYSA-N
XLogP4.17
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.17
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
3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylbutanamide
CID 91363626
N-[4-hydroxy-3-(2-methyltetrazol-2-ium-1-yl)sulfanylnaphthalen-1-yl]thiophene-2-sulfonamide
CID 137126428
4-bromo-N-(3-butylsulfanyl-4-hydroxynaphthalen-1-yl)benzenesulfonamide;4-bromo-N-[4-hydroxy-3-(2-oxopropylsulfanyl)naphthalen-1-yl]benzenesulfonamide;4-bromo-N-(4-hydroxy-3-pentylnaphthalen-1-yl)benzenesulfonamide;4-bromo-N-(4-hydroxy-3-propylsulfanylnaphthalen-1-yl)benzenesulfonamide;N-[4-hydroxy-3-(3-oxobutyl)naphthalen-1-yl]thiophene-2-sulfonamide
CID 159032204
N-(3-methylcyclopentyl)-3-(thiophen-2-ylsulfonylamino)propanamide
CID 114550202
2-phenyl-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)acetamide
CID 108560111
2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 1184112
N-(3-bromo-2-hydroxyphenyl)thiophene-2-sulfonamide
CID 81497250
2-[4-[(5-butan-2-yl-4-chlorothiophen-2-yl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 143924227
3-cyclopentyl-N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]benzenesulfonamide
CID 122674317
3-[1-hydroxy-4-(methylamino)naphthalen-2-yl]sulfanyl-N,N-dimethylpropanamide
CID 143924235
N-[3-(2,6-dioxocyclohexyl)-4-(thiophen-2-ylsulfonylamino)naphthalen-1-yl]thiophene-2-sulfonamide
CID 25037398

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylpropanamide?
The IUPAC name of N-cyclopropyl-3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylpropanamide (CID 44609144) is N-cyclopropyl-3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-cyclopropyl-3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylpropanamide?
The canonical SMILES for N-cyclopropyl-3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylpropanamide is O=C(CCSc1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O)NC1CC1.
What is the InChIKey of N-cyclopropyl-3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylpropanamide?
The InChIKey is GPYUIWYLZMSSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S3/c23-18(21-13-7-8-13)9-11-27-17-12-16(14-4-1-2-5-15(14)20(17)24)22-29(25,26)19-6-3-10-28-19/h1-6,10,12-13,22,24H,7-9,11H2,(H,21,23).
What are the key properties of N-cyclopropyl-3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylpropanamide?
N-cyclopropyl-3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylpropanamide has a molecular weight of 448.59 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[1-hydroxy-4-(thiophen-2-ylsulfonylamino)naphthalen-2-yl]sulfanylpropanamide is sourced from PubChem (CID 44609144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).