N-[2-[tert-butyl(furan-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

C21H29N3O4S — CID 46335974

IUPACN-[2-[tert-butyl(furan-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESCC(C)(C)N(CCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)Cc1ccco1
InChIInChI=1S/C21H29N3O4S/c1-21(2,3)24(15-17-7-5-13-28-17)12-11-22-29(26,27)18-9-10-19-16(14-18)6-4-8-20(25)23-19/h5,7,9-10,13-14,22H,4,6,8,11-12,15H2,1-3H3,(H,23,25)
InChIKeyJMORLLOMAINKON-UHFFFAOYSA-N
MW419.55 g/mol
LogP3.13
Rot. Bonds7

About N-[2-[tert-butyl(furan-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

N-[2-[tert-butyl(furan-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (PubChem CID 46335974) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[2-[tert-butyl(furan-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[2-[tert-butyl(furan-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
PubChem CID46335974
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC NameN-[2-[tert-butyl(furan-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESCC(C)(C)N(CCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)Cc1ccco1
InChIInChI=1S/C21H29N3O4S/c1-21(2,3)24(15-17-7-5-13-28-17)12-11-22-29(26,27)18-9-10-19-16(14-18)6-4-8-20(25)23-19/h5,7,9-10,13-14,22H,4,6,8,11-12,15H2,1-3H3,(H,23,25)
InChIKeyJMORLLOMAINKON-UHFFFAOYSA-N
XLogP3.13
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[tert-butyl(furan-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide with MolForge

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Related Compounds

2-oxo-N-propyl-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106789
N-[2-[[(2R)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 92723797
N-[2-[[(2S)-butan-2-yl]-(thiophen-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 92723798
N-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride
CID 119964840
N-(3-aminopropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride
CID 119962110
N-[4-(furan-2-yl)butan-2-yl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 46335942
N-(2,6-dimethylphenyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 20927828
N-[(2S)-4-(furan-2-yl)butan-2-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 8801198
methyl 4-[2-[tert-butyl(furan-2-ylmethyl)amino]ethylsulfamoyl]-1-methylpyrrole-2-carboxylate
CID 20938647
N-[2-[2-morpholin-4-ylethyl(thiophen-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 20937269
N-(2-hydroxyethyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 96667560
N-cyclopropyl-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]propanamide
CID 119055173

Frequently Asked Questions

What is the IUPAC name of N-[2-[tert-butyl(furan-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The IUPAC name of N-[2-[tert-butyl(furan-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (CID 46335974) is N-[2-[tert-butyl(furan-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.
What is the SMILES notation for N-[2-[tert-butyl(furan-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The canonical SMILES for N-[2-[tert-butyl(furan-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is CC(C)(C)N(CCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)Cc1ccco1.
What is the InChIKey of N-[2-[tert-butyl(furan-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The InChIKey is JMORLLOMAINKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-21(2,3)24(15-17-7-5-13-28-17)12-11-22-29(26,27)18-9-10-19-16(14-18)6-4-8-20(25)23-19/h5,7,9-10,13-14,22H,4,6,8,11-12,15H2,1-3H3,(H,23,25).
What are the key properties of N-[2-[tert-butyl(furan-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
N-[2-[tert-butyl(furan-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide has a molecular weight of 419.55 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl(furan-2-ylmethyl)amino]ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is sourced from PubChem (CID 46335974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).