9-(azepan-1-yl)-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

C21H25N3O4S — CID 53097013

IUPAC9-(azepan-1-yl)-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCN(C)S(=O)(=O)c1cc2c(cc1N1CCCCCC1)Oc1ccccc1NC2=O
InChIInChI=1S/C21H25N3O4S/c1-23(2)29(26,27)20-13-15-19(14-17(20)24-11-7-3-4-8-12-24)28-18-10-6-5-9-16(18)22-21(15)25/h5-6,9-10,13-14H,3-4,7-8,11-12H2,1-2H3,(H,22,25)
InChIKeyWHEMIUAVNMVDTP-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.68
Rot. Bonds3

About 9-(azepan-1-yl)-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

9-(azepan-1-yl)-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 53097013) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 9-(azepan-1-yl)-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound Name9-(azepan-1-yl)-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
PubChem CID53097013
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name9-(azepan-1-yl)-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCN(C)S(=O)(=O)c1cc2c(cc1N1CCCCCC1)Oc1ccccc1NC2=O
InChIInChI=1S/C21H25N3O4S/c1-23(2)29(26,27)20-13-15-19(14-17(20)24-11-7-3-4-8-12-24)28-18-10-6-5-9-16(18)22-21(15)25/h5-6,9-10,13-14H,3-4,7-8,11-12H2,1-2H3,(H,22,25)
InChIKeyWHEMIUAVNMVDTP-UHFFFAOYSA-N
XLogP3.68
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(azepan-1-yl)-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of 9-(azepan-1-yl)-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (CID 53097013) is 9-(azepan-1-yl)-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for 9-(azepan-1-yl)-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for 9-(azepan-1-yl)-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is CN(C)S(=O)(=O)c1cc2c(cc1N1CCCCCC1)Oc1ccccc1NC2=O.
What is the InChIKey of 9-(azepan-1-yl)-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is WHEMIUAVNMVDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-23(2)29(26,27)20-13-15-19(14-17(20)24-11-7-3-4-8-12-24)28-18-10-6-5-9-16(18)22-21(15)25/h5-6,9-10,13-14H,3-4,7-8,11-12H2,1-2H3,(H,22,25).
What are the key properties of 9-(azepan-1-yl)-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
9-(azepan-1-yl)-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 415.52 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(azepan-1-yl)-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 53097013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).