N-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride

C14H22ClN3O3S — CID 119964840

IUPACN-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride
SMILESCNCCCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2.Cl
InChIInChI=1S/C14H21N3O3S.ClH/c1-15-8-3-9-16-21(19,20)12-6-7-13-11(10-12)4-2-5-14(18)17-13;/h6-7,10,15-16H,2-5,8-9H2,1H3,(H,17,18);1H
InChIKeyZWZQSKDIBSSXEV-UHFFFAOYSA-N
MW347.87 g/mol
LogP1.27
Rot. Bonds6

About N-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride

N-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride (PubChem CID 119964840) has the molecular formula C14H22ClN3O3S and a molecular weight of 347.87 g/mol. Its IUPAC name is N-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride
PubChem CID119964840
Molecular FormulaC14H22ClN3O3S
Molecular Weight347.87 g/mol
Exact Mass347.11
IUPAC NameN-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride
SMILESCNCCCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2.Cl
InChIInChI=1S/C14H21N3O3S.ClH/c1-15-8-3-9-16-21(19,20)12-6-7-13-11(10-12)4-2-5-14(18)17-13;/h6-7,10,15-16H,2-5,8-9H2,1H3,(H,17,18);1H
InChIKeyZWZQSKDIBSSXEV-UHFFFAOYSA-N
XLogP1.27
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride
CID 119962110
2-oxo-N-propyl-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106789
2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106786
2-oxo-N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 8843324
N-[(2R)-2-(ethylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride
CID 120664921
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
2-oxo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 120721593
N-(2,6-dimethylphenyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 20927828
N-[(3,4-dimethoxyphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 46335986
N-[2-(4-methylphenyl)ethyl]-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]propanamide
CID 46282286
N-(3-aminopropyl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 28754114

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride?
The IUPAC name of N-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride (CID 119964840) is N-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride.
What is the SMILES notation for N-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride?
The canonical SMILES for N-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride is CNCCCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2.Cl.
What is the InChIKey of N-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride?
The InChIKey is ZWZQSKDIBSSXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S.ClH/c1-15-8-3-9-16-21(19,20)12-6-7-13-11(10-12)4-2-5-14(18)17-13;/h6-7,10,15-16H,2-5,8-9H2,1H3,(H,17,18);1H.
What are the key properties of N-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride?
N-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride has a molecular weight of 347.87 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride is sourced from PubChem (CID 119964840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).