[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(adamantane-1-carbonylamino)acetate

C22H29N3O6S — CID 4029771

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(adamantane-1-carbonylamino)acetate
SMILESCC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H29N3O6S/c1-13(20(27)25-17-2-4-18(5-3-17)32(23,29)30)31-19(26)12-24-21(28)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,13-16H,6-12H2,1H3,(H,24,28)(H,25,27)(H2,23,29,30)
InChIKeySPNICQMLNQWDJZ-UHFFFAOYSA-N
MW463.56 g/mol
LogP1.54
Rot. Bonds7

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(adamantane-1-carbonylamino)acetate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(adamantane-1-carbonylamino)acetate (PubChem CID 4029771) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(adamantane-1-carbonylamino)acetate
PubChem CID4029771
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(adamantane-1-carbonylamino)acetate
SMILESCC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H29N3O6S/c1-13(20(27)25-17-2-4-18(5-3-17)32(23,29)30)31-19(26)12-24-21(28)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,13-16H,6-12H2,1H3,(H,24,28)(H,25,27)(H2,23,29,30)
InChIKeySPNICQMLNQWDJZ-UHFFFAOYSA-N
XLogP1.54
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(adamantane-1-carbonylamino)acetate (CID 4029771) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(adamantane-1-carbonylamino)acetate is CC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is SPNICQMLNQWDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-13(20(27)25-17-2-4-18(5-3-17)32(23,29)30)31-19(26)12-24-21(28)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,13-16H,6-12H2,1H3,(H,24,28)(H,25,27)(H2,23,29,30).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 463.56 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 4029771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).