1-carbamoyl-4-[[1-(3-fluoro-4-methyl-N-sulfinoanilino)cyclobutanecarbonyl]amino]adamantane

C23H30FN3O4S — CID 71247556

IUPAC1-carbamoyl-4-[[1-(3-fluoro-4-methyl-N-sulfinoanilino)cyclobutanecarbonyl]amino]adamantane
SMILESCc1ccc(N(S(=O)O)C2(C(=O)NC3C4CC5CC3CC(C(N)=O)(C5)C4)CCC2)cc1F
InChIInChI=1S/C23H30FN3O4S/c1-13-3-4-17(9-18(13)24)27(32(30)31)23(5-2-6-23)21(29)26-19-15-7-14-8-16(19)12-22(10-14,11-15)20(25)28/h3-4,9,14-16,19H,2,5-8,10-12H2,1H3,(H2,25,28)(H,26,29)(H,30,31)
InChIKeyZQROLNHJNIIAEO-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.80
Rot. Bonds6

About 1-carbamoyl-4-[[1-(3-fluoro-4-methyl-N-sulfinoanilino)cyclobutanecarbonyl]amino]adamantane

1-carbamoyl-4-[[1-(3-fluoro-4-methyl-N-sulfinoanilino)cyclobutanecarbonyl]amino]adamantane (PubChem CID 71247556) has the molecular formula C23H30FN3O4S and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-carbamoyl-4-[[1-(3-fluoro-4-methyl-N-sulfinoanilino)cyclobutanecarbonyl]amino]adamantane.

Molecular Properties

Compound Name1-carbamoyl-4-[[1-(3-fluoro-4-methyl-N-sulfinoanilino)cyclobutanecarbonyl]amino]adamantane
PubChem CID71247556
Molecular FormulaC23H30FN3O4S
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC Name1-carbamoyl-4-[[1-(3-fluoro-4-methyl-N-sulfinoanilino)cyclobutanecarbonyl]amino]adamantane
SMILESCc1ccc(N(S(=O)O)C2(C(=O)NC3C4CC5CC3CC(C(N)=O)(C5)C4)CCC2)cc1F
InChIInChI=1S/C23H30FN3O4S/c1-13-3-4-17(9-18(13)24)27(32(30)31)23(5-2-6-23)21(29)26-19-15-7-14-8-16(19)12-22(10-14,11-15)20(25)28/h3-4,9,14-16,19H,2,5-8,10-12H2,1H3,(H2,25,28)(H,26,29)(H,30,31)
InChIKeyZQROLNHJNIIAEO-UHFFFAOYSA-N
XLogP2.80
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[1,1-Dioxo-6-(2,4,6-trifluorophenyl)-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
CID 70674215
4-[[2-[6-(2-Fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
CID 70675400
4-[[2-[6-(4-Fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
CID 70683862
4-[[2-[6-(3-Fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
CID 70688132
4-[[2-(1,1-Dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)acetyl]amino]adamantane-1-carboxamide
CID 70690164
N-[4-[(adamantane-1-carbonylamino)methyl]phenyl]-N'-[(2-methylpropan-2-yl)oxy]oxamide
CID 76313824
N-[4-[(adamantane-1-carbonylamino)methyl]phenyl]-N'-methoxy-N'-methyloxamide
CID 76313825
N-[4-[[[2-(1-adamantyl)acetyl]amino]methyl]phenyl]-N'-methoxy-N'-methyloxamide
CID 76313826
N-[4-[(adamantane-1-carbonylamino)methyl]phenyl]-N'-methoxy-N,N'-dimethyloxamide
CID 76317351
N-[4-[(adamantane-1-carbonylamino)methyl]phenyl]-N'-methoxyoxamide
CID 76321070
N-[4-[[[2-(1-adamantyl)acetyl]amino]methyl]phenyl]-N'-methoxy-N,N'-dimethyloxamide
CID 76335531
N-[2-[4-[(4-acetamidophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-(1-adamantyl)acetamide
CID 71262812

Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-4-[[1-(3-fluoro-4-methyl-N-sulfinoanilino)cyclobutanecarbonyl]amino]adamantane?
The IUPAC name of 1-carbamoyl-4-[[1-(3-fluoro-4-methyl-N-sulfinoanilino)cyclobutanecarbonyl]amino]adamantane (CID 71247556) is 1-carbamoyl-4-[[1-(3-fluoro-4-methyl-N-sulfinoanilino)cyclobutanecarbonyl]amino]adamantane.
What is the SMILES notation for 1-carbamoyl-4-[[1-(3-fluoro-4-methyl-N-sulfinoanilino)cyclobutanecarbonyl]amino]adamantane?
The canonical SMILES for 1-carbamoyl-4-[[1-(3-fluoro-4-methyl-N-sulfinoanilino)cyclobutanecarbonyl]amino]adamantane is Cc1ccc(N(S(=O)O)C2(C(=O)NC3C4CC5CC3CC(C(N)=O)(C5)C4)CCC2)cc1F.
What is the InChIKey of 1-carbamoyl-4-[[1-(3-fluoro-4-methyl-N-sulfinoanilino)cyclobutanecarbonyl]amino]adamantane?
The InChIKey is ZQROLNHJNIIAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O4S/c1-13-3-4-17(9-18(13)24)27(32(30)31)23(5-2-6-23)21(29)26-19-15-7-14-8-16(19)12-22(10-14,11-15)20(25)28/h3-4,9,14-16,19H,2,5-8,10-12H2,1H3,(H2,25,28)(H,26,29)(H,30,31).
What are the key properties of 1-carbamoyl-4-[[1-(3-fluoro-4-methyl-N-sulfinoanilino)cyclobutanecarbonyl]amino]adamantane?
1-carbamoyl-4-[[1-(3-fluoro-4-methyl-N-sulfinoanilino)cyclobutanecarbonyl]amino]adamantane has a molecular weight of 463.58 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-4-[[1-(3-fluoro-4-methyl-N-sulfinoanilino)cyclobutanecarbonyl]amino]adamantane is sourced from PubChem (CID 71247556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).