4-[(2-chloro-6-azaspiro[2.5]octan-2-yl)sulfonyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine

C17H23ClN2O3S — CID 167855925

IUPAC4-[(2-chloro-6-azaspiro[2.5]octan-2-yl)sulfonyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1CN(S(=O)(=O)C2(Cl)CC23CCNCC3)Cc2ccccc2O1
InChIInChI=1S/C17H23ClN2O3S/c1-13-10-20(11-14-4-2-3-5-15(14)23-13)24(21,22)17(18)12-16(17)6-8-19-9-7-16/h2-5,13,19H,6-12H2,1H3
InChIKeyNXVQNWWPWVBNOS-UHFFFAOYSA-N
MW370.90 g/mol
LogP2.31
Rot. Bonds2

About 4-[(2-chloro-6-azaspiro[2.5]octan-2-yl)sulfonyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine

4-[(2-chloro-6-azaspiro[2.5]octan-2-yl)sulfonyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 167855925) has the molecular formula C17H23ClN2O3S and a molecular weight of 370.90 g/mol. Its IUPAC name is 4-[(2-chloro-6-azaspiro[2.5]octan-2-yl)sulfonyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(2-chloro-6-azaspiro[2.5]octan-2-yl)sulfonyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID167855925
Molecular FormulaC17H23ClN2O3S
Molecular Weight370.90 g/mol
Exact Mass370.11
IUPAC Name4-[(2-chloro-6-azaspiro[2.5]octan-2-yl)sulfonyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1CN(S(=O)(=O)C2(Cl)CC23CCNCC3)Cc2ccccc2O1
InChIInChI=1S/C17H23ClN2O3S/c1-13-10-20(11-14-4-2-3-5-15(14)23-13)24(21,22)17(18)12-16(17)6-8-19-9-7-16/h2-5,13,19H,6-12H2,1H3
InChIKeyNXVQNWWPWVBNOS-UHFFFAOYSA-N
XLogP2.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.90
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-azaspiro[2.5]octan-2-yl)sulfonyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(2-chloro-6-azaspiro[2.5]octan-2-yl)sulfonyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 167855925) is 4-[(2-chloro-6-azaspiro[2.5]octan-2-yl)sulfonyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(2-chloro-6-azaspiro[2.5]octan-2-yl)sulfonyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(2-chloro-6-azaspiro[2.5]octan-2-yl)sulfonyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine is CC1CN(S(=O)(=O)C2(Cl)CC23CCNCC3)Cc2ccccc2O1.
What is the InChIKey of 4-[(2-chloro-6-azaspiro[2.5]octan-2-yl)sulfonyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is NXVQNWWPWVBNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3S/c1-13-10-20(11-14-4-2-3-5-15(14)23-13)24(21,22)17(18)12-16(17)6-8-19-9-7-16/h2-5,13,19H,6-12H2,1H3.
What are the key properties of 4-[(2-chloro-6-azaspiro[2.5]octan-2-yl)sulfonyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(2-chloro-6-azaspiro[2.5]octan-2-yl)sulfonyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 370.90 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-azaspiro[2.5]octan-2-yl)sulfonyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 167855925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).