4-chloro-N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)benzenesulfonamide

C21H23ClN2O4S — CID 95850846

IUPAC4-chloro-N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)benzenesulfonamide
SMILESCN(C1CCC2(CC1)CNC(=O)c1ccccc1O2)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O4S/c1-24(29(26,27)17-8-6-15(22)7-9-17)16-10-12-21(13-11-16)14-23-20(25)18-4-2-3-5-19(18)28-21/h2-9,16H,10-14H2,1H3,(H,23,25)
InChIKeyPSMXABFTWDWXBP-UHFFFAOYSA-N
MW434.95 g/mol
LogP3.46
Rot. Bonds3

About 4-chloro-N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)benzenesulfonamide

4-chloro-N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)benzenesulfonamide (PubChem CID 95850846) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)benzenesulfonamide
PubChem CID95850846
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name4-chloro-N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)benzenesulfonamide
SMILESCN(C1CCC2(CC1)CNC(=O)c1ccccc1O2)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O4S/c1-24(29(26,27)17-8-6-15(22)7-9-17)16-10-12-21(13-11-16)14-23-20(25)18-4-2-3-5-19(18)28-21/h2-9,16H,10-14H2,1H3,(H,23,25)
InChIKeyPSMXABFTWDWXBP-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)benzenesulfonamide (CID 95850846) is 4-chloro-N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)benzenesulfonamide is CN(C1CCC2(CC1)CNC(=O)c1ccccc1O2)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)benzenesulfonamide?
The InChIKey is PSMXABFTWDWXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-24(29(26,27)17-8-6-15(22)7-9-17)16-10-12-21(13-11-16)14-23-20(25)18-4-2-3-5-19(18)28-21/h2-9,16H,10-14H2,1H3,(H,23,25).
What are the key properties of 4-chloro-N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)benzenesulfonamide?
4-chloro-N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)benzenesulfonamide has a molecular weight of 434.95 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)benzenesulfonamide is sourced from PubChem (CID 95850846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).