N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

C23H30FN3O4S2 — CID 20971380

IUPACN-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESO=S(=O)(CCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)CCCC2)N1CCNCC1
InChIInChI=1S/C23H30FN3O4S2/c24-22-8-5-19(6-9-22)18-27(15-16-32(28,29)26-13-11-25-12-14-26)33(30,31)23-10-7-20-3-1-2-4-21(20)17-23/h5-10,17,25H,1-4,11-16,18H2
InChIKeyNERHEAAYOPRJFR-UHFFFAOYSA-N
MW495.64 g/mol
LogP2.13
Rot. Bonds8

About N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (PubChem CID 20971380) has the molecular formula C23H30FN3O4S2 and a molecular weight of 495.64 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
PubChem CID20971380
Molecular FormulaC23H30FN3O4S2
Molecular Weight495.64 g/mol
Exact Mass495.17
IUPAC NameN-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESO=S(=O)(CCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)CCCC2)N1CCNCC1
InChIInChI=1S/C23H30FN3O4S2/c24-22-8-5-19(6-9-22)18-27(15-16-32(28,29)26-13-11-25-12-14-26)33(30,31)23-10-7-20-3-1-2-4-21(20)17-23/h5-10,17,25H,1-4,11-16,18H2
InChIKeyNERHEAAYOPRJFR-UHFFFAOYSA-N
XLogP2.13
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971322
4-fluoro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971419
N-[(2-chlorophenyl)methyl]-3,4-dimethyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971279
3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971388
N-(2-aminoethyl)-N-benzyl-2,3-dihydro-1H-indene-5-sulfonamide
CID 120584317
N-benzyl-4-fluoro-N-[[4-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzenesulfonamide
CID 46886359
4-chloro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971418
4-methoxy-N-(2-methoxyethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971352
N-[(4-fluorophenyl)methyl]-N-methylpiperazine-1-sulfonamide
CID 54979213
N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061729
1-(3-methylbutylsulfonyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 56549461
4-ethyl-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056549

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (CID 20971380) is N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is O=S(=O)(CCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)CCCC2)N1CCNCC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The InChIKey is NERHEAAYOPRJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O4S2/c24-22-8-5-19(6-9-22)18-27(15-16-32(28,29)26-13-11-25-12-14-26)33(30,31)23-10-7-20-3-1-2-4-21(20)17-23/h5-10,17,25H,1-4,11-16,18H2.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide has a molecular weight of 495.64 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is sourced from PubChem (CID 20971380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).