4-[[2-[(3-bromophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide

C22H28BrN3O4S — CID 71542303

IUPAC4-[[2-[(3-bromophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)CN(C1CC1)S(=O)(=O)c1cccc(Br)c1)C(C3)C2
InChIInChI=1S/C22H28BrN3O4S/c23-16-2-1-3-18(8-16)31(29,30)26(17-4-5-17)12-19(27)25-20-14-6-13-7-15(20)11-22(9-13,10-14)21(24)28/h1-3,8,13-15,17,20H,4-7,9-12H2,(H2,24,28)(H,25,27)
InChIKeyPOTUPQMYPXDIGT-UHFFFAOYSA-N
MW510.45 g/mol
LogP2.40
Rot. Bonds7

About 4-[[2-[(3-bromophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide

4-[[2-[(3-bromophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide (PubChem CID 71542303) has the molecular formula C22H28BrN3O4S and a molecular weight of 510.45 g/mol. Its IUPAC name is 4-[[2-[(3-bromophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[(3-bromophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide
PubChem CID71542303
Molecular FormulaC22H28BrN3O4S
Molecular Weight510.45 g/mol
Exact Mass509.10
IUPAC Name4-[[2-[(3-bromophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)CN(C1CC1)S(=O)(=O)c1cccc(Br)c1)C(C3)C2
InChIInChI=1S/C22H28BrN3O4S/c23-16-2-1-3-18(8-16)31(29,30)26(17-4-5-17)12-19(27)25-20-14-6-13-7-15(20)11-22(9-13,10-14)21(24)28/h1-3,8,13-15,17,20H,4-7,9-12H2,(H2,24,28)(H,25,27)
InChIKeyPOTUPQMYPXDIGT-UHFFFAOYSA-N
XLogP2.40
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-bromophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-[(3-bromophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide (CID 71542303) is 4-[[2-[(3-bromophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-[(3-bromophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-[(3-bromophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)CN(C1CC1)S(=O)(=O)c1cccc(Br)c1)C(C3)C2.
What is the InChIKey of 4-[[2-[(3-bromophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide?
The InChIKey is POTUPQMYPXDIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O4S/c23-16-2-1-3-18(8-16)31(29,30)26(17-4-5-17)12-19(27)25-20-14-6-13-7-15(20)11-22(9-13,10-14)21(24)28/h1-3,8,13-15,17,20H,4-7,9-12H2,(H2,24,28)(H,25,27).
What are the key properties of 4-[[2-[(3-bromophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide?
4-[[2-[(3-bromophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide has a molecular weight of 510.45 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-bromophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 71542303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).