N-[(5S,7S)-3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide

C23H30FN3O4S — CID 98215004

IUPACN-[(5S,7S)-3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide
SMILESCC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc(F)c4)CC1)(C3)C2
InChIInChI=1S/C23H30FN3O4S/c1-16(28)25-23-13-17-9-18(14-23)12-22(11-17,15-23)21(29)26-5-7-27(8-6-26)32(30,31)20-4-2-3-19(24)10-20/h2-4,10,17-18H,5-9,11-15H2,1H3,(H,25,28)/t17-,18-,22?,23?/m0/s1
InChIKeyGEWWRLRJRCXWTF-FFACFXHASA-N
MW463.58 g/mol
LogP2.13
Rot. Bonds4

About N-[(5S,7S)-3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide

N-[(5S,7S)-3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide (PubChem CID 98215004) has the molecular formula C23H30FN3O4S and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[(5S,7S)-3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide.

Molecular Properties

Compound NameN-[(5S,7S)-3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide
PubChem CID98215004
Molecular FormulaC23H30FN3O4S
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC NameN-[(5S,7S)-3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide
SMILESCC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc(F)c4)CC1)(C3)C2
InChIInChI=1S/C23H30FN3O4S/c1-16(28)25-23-13-17-9-18(14-23)12-22(11-17,15-23)21(29)26-5-7-27(8-6-26)32(30,31)20-4-2-3-19(24)10-20/h2-4,10,17-18H,5-9,11-15H2,1H3,(H,25,28)/t17-,18-,22?,23?/m0/s1
InChIKeyGEWWRLRJRCXWTF-FFACFXHASA-N
XLogP2.13
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5R,7R)-3-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-1-adamantyl]acetamide
CID 98138286
N-[3-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-adamantyl]acetamide
CID 42944646
2-(1-adamantyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369516
N-[4-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide
CID 9369475
2-cyclopentyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369541
1-adamantyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26063053
1-[(3aS,8aS)-6-(3-fluorophenyl)sulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-1-yl]ethanone
CID 124799755
[(5R,7R)-3-chloro-1-adamantyl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 98298934
(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9369520
N-[3-(5-methoxy-2,3-dihydroindole-1-carbonyl)-1-adamantyl]acetamide
CID 75406097
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7769572
1-(3-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 16775048

Frequently Asked Questions

What is the IUPAC name of N-[(5S,7S)-3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide?
The IUPAC name of N-[(5S,7S)-3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide (CID 98215004) is N-[(5S,7S)-3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide.
What is the SMILES notation for N-[(5S,7S)-3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide?
The canonical SMILES for N-[(5S,7S)-3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide is CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc(F)c4)CC1)(C3)C2.
What is the InChIKey of N-[(5S,7S)-3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide?
The InChIKey is GEWWRLRJRCXWTF-FFACFXHASA-N. The full InChI is InChI=1S/C23H30FN3O4S/c1-16(28)25-23-13-17-9-18(14-23)12-22(11-17,15-23)21(29)26-5-7-27(8-6-26)32(30,31)20-4-2-3-19(24)10-20/h2-4,10,17-18H,5-9,11-15H2,1H3,(H,25,28)/t17-,18-,22?,23?/m0/s1.
What are the key properties of N-[(5S,7S)-3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide?
N-[(5S,7S)-3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide has a molecular weight of 463.58 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,7S)-3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide is sourced from PubChem (CID 98215004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).