N-[3-(N-methylanilino)propyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-sulfonamide

C17H27N3O4S — CID 71907890

IUPACN-[3-(N-methylanilino)propyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-sulfonamide
SMILESCN(CCCNS(=O)(=O)N1CCC2(CC1)OCCO2)c1ccccc1
InChIInChI=1S/C17H27N3O4S/c1-19(16-6-3-2-4-7-16)11-5-10-18-25(21,22)20-12-8-17(9-13-20)23-14-15-24-17/h2-4,6-7,18H,5,8-15H2,1H3
InChIKeyQCBDIWHVKRKOIC-UHFFFAOYSA-N
MW369.49 g/mol
LogP1.19
Rot. Bonds7

About N-[3-(N-methylanilino)propyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-sulfonamide

N-[3-(N-methylanilino)propyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-sulfonamide (PubChem CID 71907890) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[3-(N-methylanilino)propyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-sulfonamide.

Molecular Properties

Compound NameN-[3-(N-methylanilino)propyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-sulfonamide
PubChem CID71907890
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC NameN-[3-(N-methylanilino)propyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-sulfonamide
SMILESCN(CCCNS(=O)(=O)N1CCC2(CC1)OCCO2)c1ccccc1
InChIInChI=1S/C17H27N3O4S/c1-19(16-6-3-2-4-7-16)11-5-10-18-25(21,22)20-12-8-17(9-13-20)23-14-15-24-17/h2-4,6-7,18H,5,8-15H2,1H3
InChIKeyQCBDIWHVKRKOIC-UHFFFAOYSA-N
XLogP1.19
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[3-(N-methylanilino)propyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-sulfonamide?
The IUPAC name of N-[3-(N-methylanilino)propyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-sulfonamide (CID 71907890) is N-[3-(N-methylanilino)propyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-sulfonamide.
What is the SMILES notation for N-[3-(N-methylanilino)propyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-sulfonamide?
The canonical SMILES for N-[3-(N-methylanilino)propyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-sulfonamide is CN(CCCNS(=O)(=O)N1CCC2(CC1)OCCO2)c1ccccc1.
What is the InChIKey of N-[3-(N-methylanilino)propyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-sulfonamide?
The InChIKey is QCBDIWHVKRKOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-19(16-6-3-2-4-7-16)11-5-10-18-25(21,22)20-12-8-17(9-13-20)23-14-15-24-17/h2-4,6-7,18H,5,8-15H2,1H3.
What are the key properties of N-[3-(N-methylanilino)propyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-sulfonamide?
N-[3-(N-methylanilino)propyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-sulfonamide has a molecular weight of 369.49 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-methylanilino)propyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-sulfonamide is sourced from PubChem (CID 71907890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).