(5Z)-5-hydroxyimino-N-methyl-N-propan-2-yl-3,4-dihydro-2H-1-benzazepine-1-sulfonamide

C14H21N3O3S — CID 114337149

IUPAC(5Z)-5-hydroxyimino-N-methyl-N-propan-2-yl-3,4-dihydro-2H-1-benzazepine-1-sulfonamide
SMILESCC(C)N(C)S(=O)(=O)N1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C14H21N3O3S/c1-11(2)16(3)21(19,20)17-10-6-8-13(15-18)12-7-4-5-9-14(12)17/h4-5,7,9,11,18H,6,8,10H2,1-3H3/b15-13-
InChIKeyXBKUUOITGQHCGT-SQFISAMPSA-N
MW311.41 g/mol
LogP2.05
Rot. Bonds3

About (5Z)-5-hydroxyimino-N-methyl-N-propan-2-yl-3,4-dihydro-2H-1-benzazepine-1-sulfonamide

(5Z)-5-hydroxyimino-N-methyl-N-propan-2-yl-3,4-dihydro-2H-1-benzazepine-1-sulfonamide (PubChem CID 114337149) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is (5Z)-5-hydroxyimino-N-methyl-N-propan-2-yl-3,4-dihydro-2H-1-benzazepine-1-sulfonamide.

Molecular Properties

Compound Name(5Z)-5-hydroxyimino-N-methyl-N-propan-2-yl-3,4-dihydro-2H-1-benzazepine-1-sulfonamide
PubChem CID114337149
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name(5Z)-5-hydroxyimino-N-methyl-N-propan-2-yl-3,4-dihydro-2H-1-benzazepine-1-sulfonamide
SMILESCC(C)N(C)S(=O)(=O)N1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C14H21N3O3S/c1-11(2)16(3)21(19,20)17-10-6-8-13(15-18)12-7-4-5-9-14(12)17/h4-5,7,9,11,18H,6,8,10H2,1-3H3/b15-13-
InChIKeyXBKUUOITGQHCGT-SQFISAMPSA-N
XLogP2.05
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-hydroxyimino-N-propan-2-yl-3,4-dihydro-2H-1-benzazepine-1-sulfonamide
CID 114809011
(NZ)-N-(1-cyclopropylsulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene)hydroxylamine
CID 114337141
methyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate
CID 114337121
N-ethyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-methylacetamide
CID 114337176
1-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-2-methyl-2-methylsulfonylpropan-1-one
CID 77033398
N,N-diethyl-5-oxo-3,4-dihydro-2H-1-benzazepine-1-sulfonamide
CID 114336702
[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 114337100
3-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-N-propan-2-ylpropanamide
CID 114337171
(4Z)-N-cyclopropyl-4-hydroxyimino-2,3-dihydroquinoline-1-sulfonamide
CID 114809006
N-[1-(2-methoxyethylsulfonyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine
CID 77033494
(4Z)-4-hydroxyimino-N-propyl-2,3-dihydroquinoline-1-sulfonamide
CID 114809007
2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]butanamide
CID 114337268

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-hydroxyimino-N-methyl-N-propan-2-yl-3,4-dihydro-2H-1-benzazepine-1-sulfonamide?
The IUPAC name of (5Z)-5-hydroxyimino-N-methyl-N-propan-2-yl-3,4-dihydro-2H-1-benzazepine-1-sulfonamide (CID 114337149) is (5Z)-5-hydroxyimino-N-methyl-N-propan-2-yl-3,4-dihydro-2H-1-benzazepine-1-sulfonamide.
What is the SMILES notation for (5Z)-5-hydroxyimino-N-methyl-N-propan-2-yl-3,4-dihydro-2H-1-benzazepine-1-sulfonamide?
The canonical SMILES for (5Z)-5-hydroxyimino-N-methyl-N-propan-2-yl-3,4-dihydro-2H-1-benzazepine-1-sulfonamide is CC(C)N(C)S(=O)(=O)N1CCC/C(=N/O)c2ccccc21.
What is the InChIKey of (5Z)-5-hydroxyimino-N-methyl-N-propan-2-yl-3,4-dihydro-2H-1-benzazepine-1-sulfonamide?
The InChIKey is XBKUUOITGQHCGT-SQFISAMPSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-11(2)16(3)21(19,20)17-10-6-8-13(15-18)12-7-4-5-9-14(12)17/h4-5,7,9,11,18H,6,8,10H2,1-3H3/b15-13-.
What are the key properties of (5Z)-5-hydroxyimino-N-methyl-N-propan-2-yl-3,4-dihydro-2H-1-benzazepine-1-sulfonamide?
(5Z)-5-hydroxyimino-N-methyl-N-propan-2-yl-3,4-dihydro-2H-1-benzazepine-1-sulfonamide has a molecular weight of 311.41 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-hydroxyimino-N-methyl-N-propan-2-yl-3,4-dihydro-2H-1-benzazepine-1-sulfonamide is sourced from PubChem (CID 114337149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).