4-chloro-2-methyl-N-[2-(5-oxaspiro[3.4]octan-7-ylamino)ethyl]benzenesulfonamide

C16H23ClN2O3S — CID 136551931

IUPAC4-chloro-2-methyl-N-[2-(5-oxaspiro[3.4]octan-7-ylamino)ethyl]benzenesulfonamide
SMILESCc1cc(Cl)ccc1S(=O)(=O)NCCNC1COC2(CCC2)C1
InChIInChI=1S/C16H23ClN2O3S/c1-12-9-13(17)3-4-15(12)23(20,21)19-8-7-18-14-10-16(22-11-14)5-2-6-16/h3-4,9,14,18-19H,2,5-8,10-11H2,1H3
InChIKeyZADYWJWTEHNCAC-UHFFFAOYSA-N
MW358.89 g/mol
LogP2.23
Rot. Bonds6

About 4-chloro-2-methyl-N-[2-(5-oxaspiro[3.4]octan-7-ylamino)ethyl]benzenesulfonamide

4-chloro-2-methyl-N-[2-(5-oxaspiro[3.4]octan-7-ylamino)ethyl]benzenesulfonamide (PubChem CID 136551931) has the molecular formula C16H23ClN2O3S and a molecular weight of 358.89 g/mol. Its IUPAC name is 4-chloro-2-methyl-N-[2-(5-oxaspiro[3.4]octan-7-ylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-methyl-N-[2-(5-oxaspiro[3.4]octan-7-ylamino)ethyl]benzenesulfonamide
PubChem CID136551931
Molecular FormulaC16H23ClN2O3S
Molecular Weight358.89 g/mol
Exact Mass358.11
IUPAC Name4-chloro-2-methyl-N-[2-(5-oxaspiro[3.4]octan-7-ylamino)ethyl]benzenesulfonamide
SMILESCc1cc(Cl)ccc1S(=O)(=O)NCCNC1COC2(CCC2)C1
InChIInChI=1S/C16H23ClN2O3S/c1-12-9-13(17)3-4-15(12)23(20,21)19-8-7-18-14-10-16(22-11-14)5-2-6-16/h3-4,9,14,18-19H,2,5-8,10-11H2,1H3
InChIKeyZADYWJWTEHNCAC-UHFFFAOYSA-N
XLogP2.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-N-[2-(5-oxaspiro[3.4]octan-7-ylamino)ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-2-methyl-N-[2-(5-oxaspiro[3.4]octan-7-ylamino)ethyl]benzenesulfonamide (CID 136551931) is 4-chloro-2-methyl-N-[2-(5-oxaspiro[3.4]octan-7-ylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-methyl-N-[2-(5-oxaspiro[3.4]octan-7-ylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-2-methyl-N-[2-(5-oxaspiro[3.4]octan-7-ylamino)ethyl]benzenesulfonamide is Cc1cc(Cl)ccc1S(=O)(=O)NCCNC1COC2(CCC2)C1.
What is the InChIKey of 4-chloro-2-methyl-N-[2-(5-oxaspiro[3.4]octan-7-ylamino)ethyl]benzenesulfonamide?
The InChIKey is ZADYWJWTEHNCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3S/c1-12-9-13(17)3-4-15(12)23(20,21)19-8-7-18-14-10-16(22-11-14)5-2-6-16/h3-4,9,14,18-19H,2,5-8,10-11H2,1H3.
What are the key properties of 4-chloro-2-methyl-N-[2-(5-oxaspiro[3.4]octan-7-ylamino)ethyl]benzenesulfonamide?
4-chloro-2-methyl-N-[2-(5-oxaspiro[3.4]octan-7-ylamino)ethyl]benzenesulfonamide has a molecular weight of 358.89 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-N-[2-(5-oxaspiro[3.4]octan-7-ylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 136551931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).