4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]methyl]-N-propan-2-ylcyclohexane-1-carboxamide

C21H31N3O4S — CID 46335868

IUPAC4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]methyl]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1
InChIInChI=1S/C21H31N3O4S/c1-14(2)23-21(26)16-8-6-15(7-9-16)13-22-29(27,28)18-10-11-19-17(12-18)4-3-5-20(25)24-19/h10-12,14-16,22H,3-9,13H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyZCKLDMXICBEVJV-UHFFFAOYSA-N
MW421.56 g/mol
LogP2.57
Rot. Bonds6

About 4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]methyl]-N-propan-2-ylcyclohexane-1-carboxamide

4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]methyl]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 46335868) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]methyl]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]methyl]-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID46335868
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]methyl]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1
InChIInChI=1S/C21H31N3O4S/c1-14(2)23-21(26)16-8-6-15(7-9-16)13-22-29(27,28)18-10-11-19-17(12-18)4-3-5-20(25)24-19/h10-12,14-16,22H,3-9,13H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyZCKLDMXICBEVJV-UHFFFAOYSA-N
XLogP2.57
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]methyl]-N-propan-2-ylcyclohexane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(1-ethylpiperidin-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 47092431
N-[(2R)-2-(ethylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride
CID 120664921
2-oxo-N-propyl-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106789
N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 46335980
N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106741
N-cyclopropyl-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]propanamide
CID 119055173
N-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride
CID 119964840
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-[(4-chlorocyclohexyl)methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 106136241
N-(3-aminopropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride
CID 119962110
2-[(2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]-N-propan-2-ylacetamide
CID 112990517
N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 46335990

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]methyl]-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]methyl]-N-propan-2-ylcyclohexane-1-carboxamide (CID 46335868) is 4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]methyl]-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]methyl]-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]methyl]-N-propan-2-ylcyclohexane-1-carboxamide is CC(C)NC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1.
What is the InChIKey of 4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]methyl]-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is ZCKLDMXICBEVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-14(2)23-21(26)16-8-6-15(7-9-16)13-22-29(27,28)18-10-11-19-17(12-18)4-3-5-20(25)24-19/h10-12,14-16,22H,3-9,13H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]methyl]-N-propan-2-ylcyclohexane-1-carboxamide?
4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]methyl]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]methyl]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 46335868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).