N-benzyl-6,9-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide

C20H26N2O4S — CID 44573165

IUPACN-benzyl-6,9-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide
SMILESCOc1cc(S(=O)(=O)N(C)Cc2ccccc2)c(OC)c2c1CCNCC2
InChIInChI=1S/C20H26N2O4S/c1-22(14-15-7-5-4-6-8-15)27(23,24)19-13-18(25-2)16-9-11-21-12-10-17(16)20(19)26-3/h4-8,13,21H,9-12,14H2,1-3H3
InChIKeyQQMIIWZERKKDBK-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.21
Rot. Bonds6

About N-benzyl-6,9-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide

N-benzyl-6,9-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide (PubChem CID 44573165) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-benzyl-6,9-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide.

Molecular Properties

Compound NameN-benzyl-6,9-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide
PubChem CID44573165
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC NameN-benzyl-6,9-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide
SMILESCOc1cc(S(=O)(=O)N(C)Cc2ccccc2)c(OC)c2c1CCNCC2
InChIInChI=1S/C20H26N2O4S/c1-22(14-15-7-5-4-6-8-15)27(23,24)19-13-18(25-2)16-9-11-21-12-10-17(16)20(19)26-3/h4-8,13,21H,9-12,14H2,1-3H3
InChIKeyQQMIIWZERKKDBK-UHFFFAOYSA-N
XLogP2.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6,9-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide?
The IUPAC name of N-benzyl-6,9-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide (CID 44573165) is N-benzyl-6,9-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide.
What is the SMILES notation for N-benzyl-6,9-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide?
The canonical SMILES for N-benzyl-6,9-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide is COc1cc(S(=O)(=O)N(C)Cc2ccccc2)c(OC)c2c1CCNCC2.
What is the InChIKey of N-benzyl-6,9-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide?
The InChIKey is QQMIIWZERKKDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-22(14-15-7-5-4-6-8-15)27(23,24)19-13-18(25-2)16-9-11-21-12-10-17(16)20(19)26-3/h4-8,13,21H,9-12,14H2,1-3H3.
What are the key properties of N-benzyl-6,9-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide?
N-benzyl-6,9-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide has a molecular weight of 390.51 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6,9-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonamide is sourced from PubChem (CID 44573165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).