1-(4-fluorophenyl)-N-methyl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide

C18H21FN2O2S — CID 44573168

IUPAC1-(4-fluorophenyl)-N-methyl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide
SMILESCN(c1ccc2c(c1)CCNCC2)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C18H21FN2O2S/c1-21(24(22,23)13-14-2-5-17(19)6-3-14)18-7-4-15-8-10-20-11-9-16(15)12-18/h2-7,12,20H,8-11,13H2,1H3
InChIKeyUSWOFTLJMNQSQR-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.48
Rot. Bonds4

About 1-(4-fluorophenyl)-N-methyl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide

1-(4-fluorophenyl)-N-methyl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide (PubChem CID 44573168) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-methyl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-methyl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide
PubChem CID44573168
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name1-(4-fluorophenyl)-N-methyl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide
SMILESCN(c1ccc2c(c1)CCNCC2)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C18H21FN2O2S/c1-21(24(22,23)13-14-2-5-17(19)6-3-14)18-7-4-15-8-10-20-11-9-16(15)12-18/h2-7,12,20H,8-11,13H2,1H3
InChIKeyUSWOFTLJMNQSQR-UHFFFAOYSA-N
XLogP2.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-methyl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide?
The IUPAC name of 1-(4-fluorophenyl)-N-methyl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide (CID 44573168) is 1-(4-fluorophenyl)-N-methyl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-methyl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-methyl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide is CN(c1ccc2c(c1)CCNCC2)S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-methyl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide?
The InChIKey is USWOFTLJMNQSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-21(24(22,23)13-14-2-5-17(19)6-3-14)18-7-4-15-8-10-20-11-9-16(15)12-18/h2-7,12,20H,8-11,13H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-N-methyl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide?
1-(4-fluorophenyl)-N-methyl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide has a molecular weight of 348.44 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-methyl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide is sourced from PubChem (CID 44573168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).