3-fluoro-N-naphthalen-1-ylsulfonyladamantane-1-carboxamide

C21H22FNO3S — CID 136534572

IUPAC3-fluoro-N-naphthalen-1-ylsulfonyladamantane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc2ccccc12)C12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C21H22FNO3S/c22-21-11-14-8-15(12-21)10-20(9-14,13-21)19(24)23-27(25,26)18-7-3-5-16-4-1-2-6-17(16)18/h1-7,14-15H,8-13H2,(H,23,24)
InChIKeyHHJZONBOWAFMIW-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.95
Rot. Bonds3

About 3-fluoro-N-naphthalen-1-ylsulfonyladamantane-1-carboxamide

3-fluoro-N-naphthalen-1-ylsulfonyladamantane-1-carboxamide (PubChem CID 136534572) has the molecular formula C21H22FNO3S and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-fluoro-N-naphthalen-1-ylsulfonyladamantane-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-naphthalen-1-ylsulfonyladamantane-1-carboxamide
PubChem CID136534572
Molecular FormulaC21H22FNO3S
Molecular Weight387.48 g/mol
Exact Mass387.13
IUPAC Name3-fluoro-N-naphthalen-1-ylsulfonyladamantane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc2ccccc12)C12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C21H22FNO3S/c22-21-11-14-8-15(12-21)10-20(9-14,13-21)19(24)23-27(25,26)18-7-3-5-16-4-1-2-6-17(16)18/h1-7,14-15H,8-13H2,(H,23,24)
InChIKeyHHJZONBOWAFMIW-UHFFFAOYSA-N
XLogP3.95
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-methoxy-2-adamantyl)methyl]naphthalene-1-sulfonamide
CID 90624243
1-(naphthalen-1-ylsulfonylamino)cyclobutane-1-carboxylic acid
CID 114795458
N-[2-[4-[(1-adamantylmethylamino)methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide
CID 139889293
N-(methylaminomethyl)naphthalene-1-sulfonamide
CID 173069898
1-naphthalen-1-ylsulfonyl-3-[4-[[4-(naphthalen-1-ylsulfonylcarbamoylamino)phenyl]methyl]phenyl]urea
CID 23176149
7-cyclobutyl-1-methyl-N-naphthalen-1-ylsulfonyl-2,3-dihydroindene-1-carboxamide
CID 135310055
(5S,7R)-N-naphthalen-1-yl-3-(4-nitrophenyl)adamantane-1-carboxamide
CID 7232433
N-[(naphthalen-1-ylsulfonylamino)methyl]formamide
CID 23498789
N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)-3-fluoroadamantane-1-carboxamide
CID 58949687
N-[1-(adamantane-1-carbonylamino)naphthalen-2-yl]adamantane-1-carboxamide
CID 171577010
N-[3-(naphthalene-1-carbonylamino)-1-adamantyl]naphthalene-1-carboxamide
CID 170205515
4-[(naphthalen-1-ylsulfonylamino)methyl]benzoic acid
CID 67120728

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-naphthalen-1-ylsulfonyladamantane-1-carboxamide?
The IUPAC name of 3-fluoro-N-naphthalen-1-ylsulfonyladamantane-1-carboxamide (CID 136534572) is 3-fluoro-N-naphthalen-1-ylsulfonyladamantane-1-carboxamide.
What is the SMILES notation for 3-fluoro-N-naphthalen-1-ylsulfonyladamantane-1-carboxamide?
The canonical SMILES for 3-fluoro-N-naphthalen-1-ylsulfonyladamantane-1-carboxamide is O=C(NS(=O)(=O)c1cccc2ccccc12)C12CC3CC(CC(F)(C3)C1)C2.
What is the InChIKey of 3-fluoro-N-naphthalen-1-ylsulfonyladamantane-1-carboxamide?
The InChIKey is HHJZONBOWAFMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3S/c22-21-11-14-8-15(12-21)10-20(9-14,13-21)19(24)23-27(25,26)18-7-3-5-16-4-1-2-6-17(16)18/h1-7,14-15H,8-13H2,(H,23,24).
What are the key properties of 3-fluoro-N-naphthalen-1-ylsulfonyladamantane-1-carboxamide?
3-fluoro-N-naphthalen-1-ylsulfonyladamantane-1-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-naphthalen-1-ylsulfonyladamantane-1-carboxamide is sourced from PubChem (CID 136534572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).