2-[benzenesulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid

C28H36N4O5S — CID 70104830

IUPAC2-[benzenesulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid
SMILESCN1CCc2ccc(N3CCN(C4CCC(N(CC(=O)O)S(=O)(=O)c5ccccc5)CC4)C3=O)cc2CC1
InChIInChI=1S/C28H36N4O5S/c1-29-15-13-21-7-8-25(19-22(21)14-16-29)31-18-17-30(28(31)35)23-9-11-24(12-10-23)32(20-27(33)34)38(36,37)26-5-3-2-4-6-26/h2-8,19,23-24H,9-18,20H2,1H3,(H,33,34)
InChIKeyFETYQSSUWRUPKD-UHFFFAOYSA-N
MW540.69 g/mol
LogP3.05
Rot. Bonds7

About 2-[benzenesulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid

2-[benzenesulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid (PubChem CID 70104830) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is 2-[benzenesulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzenesulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid
PubChem CID70104830
Molecular FormulaC28H36N4O5S
Molecular Weight540.69 g/mol
Exact Mass540.24
IUPAC Name2-[benzenesulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid
SMILESCN1CCc2ccc(N3CCN(C4CCC(N(CC(=O)O)S(=O)(=O)c5ccccc5)CC4)C3=O)cc2CC1
InChIInChI=1S/C28H36N4O5S/c1-29-15-13-21-7-8-25(19-22(21)14-16-29)31-18-17-30(28(31)35)23-9-11-24(12-10-23)32(20-27(33)34)38(36,37)26-5-3-2-4-6-26/h2-8,19,23-24H,9-18,20H2,1H3,(H,33,34)
InChIKeyFETYQSSUWRUPKD-UHFFFAOYSA-N
XLogP3.05
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid?
The IUPAC name of 2-[benzenesulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid (CID 70104830) is 2-[benzenesulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid.
What is the SMILES notation for 2-[benzenesulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid?
The canonical SMILES for 2-[benzenesulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid is CN1CCc2ccc(N3CCN(C4CCC(N(CC(=O)O)S(=O)(=O)c5ccccc5)CC4)C3=O)cc2CC1.
What is the InChIKey of 2-[benzenesulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid?
The InChIKey is FETYQSSUWRUPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-29-15-13-21-7-8-25(19-22(21)14-16-29)31-18-17-30(28(31)35)23-9-11-24(12-10-23)32(20-27(33)34)38(36,37)26-5-3-2-4-6-26/h2-8,19,23-24H,9-18,20H2,1H3,(H,33,34).
What are the key properties of 2-[benzenesulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid?
2-[benzenesulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid has a molecular weight of 540.69 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid is sourced from PubChem (CID 70104830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).