N-[4-[(R)-methylsulfinyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide

C18H20N2O2S — CID 124734875

IUPACN-[4-[(R)-methylsulfinyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
SMILESC[S@@](=O)c1ccc(NC(=O)N2CCc3ccccc3CC2)cc1
InChIInChI=1S/C18H20N2O2S/c1-23(22)17-8-6-16(7-9-17)19-18(21)20-12-10-14-4-2-3-5-15(14)11-13-20/h2-9H,10-13H2,1H3,(H,19,21)/t23-/m1/s1
InChIKeyMURMLVZGNDROPI-HSZRJFAPSA-N
MW328.44 g/mol
LogP3.06
Rot. Bonds2

About N-[4-[(R)-methylsulfinyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide

N-[4-[(R)-methylsulfinyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide (PubChem CID 124734875) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-[4-[(R)-methylsulfinyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(R)-methylsulfinyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
PubChem CID124734875
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN-[4-[(R)-methylsulfinyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
SMILESC[S@@](=O)c1ccc(NC(=O)N2CCc3ccccc3CC2)cc1
InChIInChI=1S/C18H20N2O2S/c1-23(22)17-8-6-16(7-9-17)19-18(21)20-12-10-14-4-2-3-5-15(14)11-13-20/h2-9H,10-13H2,1H3,(H,19,21)/t23-/m1/s1
InChIKeyMURMLVZGNDROPI-HSZRJFAPSA-N
XLogP3.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
N-(6-chloro-3-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 10214947
N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989160
N-[4-[(S)-methylsulfinyl]phenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide
CID 95786560
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 2594222
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
N-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 68752010
N-(3,5-dihydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108895492
5-oxo-N-phenyl-2,4-dihydro-1H-3-benzazepine-3-carboxamide
CID 14267826
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
4-cyclopropylidene-N-(4-methylphenyl)piperidine-1-carboxamide
CID 121187165
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide
CID 121153626

Frequently Asked Questions

What is the IUPAC name of N-[4-[(R)-methylsulfinyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The IUPAC name of N-[4-[(R)-methylsulfinyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide (CID 124734875) is N-[4-[(R)-methylsulfinyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide.
What is the SMILES notation for N-[4-[(R)-methylsulfinyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The canonical SMILES for N-[4-[(R)-methylsulfinyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide is C[S@@](=O)c1ccc(NC(=O)N2CCc3ccccc3CC2)cc1.
What is the InChIKey of N-[4-[(R)-methylsulfinyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The InChIKey is MURMLVZGNDROPI-HSZRJFAPSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-23(22)17-8-6-16(7-9-17)19-18(21)20-12-10-14-4-2-3-5-15(14)11-13-20/h2-9H,10-13H2,1H3,(H,19,21)/t23-/m1/s1.
What are the key properties of N-[4-[(R)-methylsulfinyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
N-[4-[(R)-methylsulfinyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide has a molecular weight of 328.44 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(R)-methylsulfinyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide is sourced from PubChem (CID 124734875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).