2-oxo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

C16H21N3O3S — CID 120721593

IUPAC2-oxo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESO=C1CCCc2cc(S(=O)(=O)NCC3=CCNCC3)ccc2N1
InChIInChI=1S/C16H21N3O3S/c20-16-3-1-2-13-10-14(4-5-15(13)19-16)23(21,22)18-11-12-6-8-17-9-7-12/h4-6,10,17-18H,1-3,7-9,11H2,(H,19,20)
InChIKeyKMKYATKJJASBMB-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.16
Rot. Bonds4

About 2-oxo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

2-oxo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (PubChem CID 120721593) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-oxo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

Molecular Properties

Compound Name2-oxo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
PubChem CID120721593
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name2-oxo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESO=C1CCCc2cc(S(=O)(=O)NCC3=CCNCC3)ccc2N1
InChIInChI=1S/C16H21N3O3S/c20-16-3-1-2-13-10-14(4-5-15(13)19-16)23(21,22)18-11-12-6-8-17-9-7-12/h4-6,10,17-18H,1-3,7-9,11H2,(H,19,20)
InChIKeyKMKYATKJJASBMB-UHFFFAOYSA-N
XLogP1.16
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1H-indene-5-sulfonamide;hydrochloride
CID 120721758
2-oxo-N-propyl-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106789
2-oxo-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106730
N-(3-aminopropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride
CID 119962110
N-[(3,4-dimethoxyphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 46335986
N-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride
CID 119964840
N-[(2R)-2-(ethylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride
CID 120664921
3,4-dichloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721562
4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694326
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 126783071
N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 127279830
N-(2,6-dimethylphenyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 20927828

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The IUPAC name of 2-oxo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (CID 120721593) is 2-oxo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.
What is the SMILES notation for 2-oxo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The canonical SMILES for 2-oxo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is O=C1CCCc2cc(S(=O)(=O)NCC3=CCNCC3)ccc2N1.
What is the InChIKey of 2-oxo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The InChIKey is KMKYATKJJASBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c20-16-3-1-2-13-10-14(4-5-15(13)19-16)23(21,22)18-11-12-6-8-17-9-7-12/h4-6,10,17-18H,1-3,7-9,11H2,(H,19,20).
What are the key properties of 2-oxo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
2-oxo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide has a molecular weight of 335.43 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is sourced from PubChem (CID 120721593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).