9-chloro-N-cyclohexyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

C21H23ClN2O4S — CID 50812308

IUPAC9-chloro-N-cyclohexyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCc1ccc2c(c1)Oc1cc(Cl)c(S(=O)(=O)N(C)C3CCCCC3)cc1C(=O)N2
InChIInChI=1S/C21H23ClN2O4S/c1-13-8-9-17-19(10-13)28-18-12-16(22)20(11-15(18)21(25)23-17)29(26,27)24(2)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,23,25)
InChIKeySOKHPNOFZLJROV-UHFFFAOYSA-N
MW434.95 g/mol
LogP4.96
Rot. Bonds3

About 9-chloro-N-cyclohexyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

9-chloro-N-cyclohexyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 50812308) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is 9-chloro-N-cyclohexyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound Name9-chloro-N-cyclohexyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
PubChem CID50812308
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name9-chloro-N-cyclohexyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCc1ccc2c(c1)Oc1cc(Cl)c(S(=O)(=O)N(C)C3CCCCC3)cc1C(=O)N2
InChIInChI=1S/C21H23ClN2O4S/c1-13-8-9-17-19(10-13)28-18-12-16(22)20(11-15(18)21(25)23-17)29(26,27)24(2)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,23,25)
InChIKeySOKHPNOFZLJROV-UHFFFAOYSA-N
XLogP4.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-N-cyclohexyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of 9-chloro-N-cyclohexyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (CID 50812308) is 9-chloro-N-cyclohexyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for 9-chloro-N-cyclohexyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for 9-chloro-N-cyclohexyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is Cc1ccc2c(c1)Oc1cc(Cl)c(S(=O)(=O)N(C)C3CCCCC3)cc1C(=O)N2.
What is the InChIKey of 9-chloro-N-cyclohexyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is SOKHPNOFZLJROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-13-8-9-17-19(10-13)28-18-12-16(22)20(11-15(18)21(25)23-17)29(26,27)24(2)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,23,25).
What are the key properties of 9-chloro-N-cyclohexyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
9-chloro-N-cyclohexyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 434.95 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-N-cyclohexyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 50812308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).