N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

C20H21NO3S3 — CID 73167877

IUPACN-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESO=S(=O)(NCc1ccc(C(O)c2ccsc2)s1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C20H21NO3S3/c22-20(16-9-10-25-13-16)19-8-6-17(26-19)12-21-27(23,24)18-7-5-14-3-1-2-4-15(14)11-18/h5-11,13,20-22H,1-4,12H2
InChIKeyQFFXHQHIRBMXIY-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.25
Rot. Bonds6

About N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (PubChem CID 73167877) has the molecular formula C20H21NO3S3 and a molecular weight of 419.59 g/mol. Its IUPAC name is N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
PubChem CID73167877
Molecular FormulaC20H21NO3S3
Molecular Weight419.59 g/mol
Exact Mass419.07
IUPAC NameN-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESO=S(=O)(NCc1ccc(C(O)c2ccsc2)s1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C20H21NO3S3/c22-20(16-9-10-25-13-16)19-8-6-17(26-19)12-21-27(23,24)18-7-5-14-3-1-2-4-15(14)11-18/h5-11,13,20-22H,1-4,12H2
InChIKeyQFFXHQHIRBMXIY-UHFFFAOYSA-N
XLogP4.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The IUPAC name of N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (CID 73167877) is N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.
What is the SMILES notation for N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The canonical SMILES for N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is O=S(=O)(NCc1ccc(C(O)c2ccsc2)s1)c1ccc2c(c1)CCCC2.
What is the InChIKey of N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The InChIKey is QFFXHQHIRBMXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S3/c22-20(16-9-10-25-13-16)19-8-6-17(26-19)12-21-27(23,24)18-7-5-14-3-1-2-4-15(14)11-18/h5-11,13,20-22H,1-4,12H2.
What are the key properties of N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide has a molecular weight of 419.59 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is sourced from PubChem (CID 73167877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).