1-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonylmethyl]cyclopentane-1-carbonitrile

C18H24N2O3S — CID 127996672

IUPAC1-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonylmethyl]cyclopentane-1-carbonitrile
SMILESCOc1ccc2c(c1)CCN(S(=O)(=O)CC1(C#N)CCCC1)CC2
InChIInChI=1S/C18H24N2O3S/c1-23-17-5-4-15-6-10-20(11-7-16(15)12-17)24(21,22)14-18(13-19)8-2-3-9-18/h4-5,12H,2-3,6-11,14H2,1H3
InChIKeyWAGAEGCLLUXNFG-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.51
Rot. Bonds4

About 1-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonylmethyl]cyclopentane-1-carbonitrile

1-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonylmethyl]cyclopentane-1-carbonitrile (PubChem CID 127996672) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonylmethyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonylmethyl]cyclopentane-1-carbonitrile
PubChem CID127996672
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name1-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonylmethyl]cyclopentane-1-carbonitrile
SMILESCOc1ccc2c(c1)CCN(S(=O)(=O)CC1(C#N)CCCC1)CC2
InChIInChI=1S/C18H24N2O3S/c1-23-17-5-4-15-6-10-20(11-7-16(15)12-17)24(21,22)14-18(13-19)8-2-3-9-18/h4-5,12H,2-3,6-11,14H2,1H3
InChIKeyWAGAEGCLLUXNFG-UHFFFAOYSA-N
XLogP2.51
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonylmethyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonylmethyl]cyclopentane-1-carbonitrile (CID 127996672) is 1-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonylmethyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonylmethyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonylmethyl]cyclopentane-1-carbonitrile is COc1ccc2c(c1)CCN(S(=O)(=O)CC1(C#N)CCCC1)CC2.
What is the InChIKey of 1-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonylmethyl]cyclopentane-1-carbonitrile?
The InChIKey is WAGAEGCLLUXNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-23-17-5-4-15-6-10-20(11-7-16(15)12-17)24(21,22)14-18(13-19)8-2-3-9-18/h4-5,12H,2-3,6-11,14H2,1H3.
What are the key properties of 1-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonylmethyl]cyclopentane-1-carbonitrile?
1-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonylmethyl]cyclopentane-1-carbonitrile has a molecular weight of 348.47 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonylmethyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 127996672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).