N-butyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzenesulfonamide

C17H26N2O6S2 — CID 3221375

IUPACN-butyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C17H26N2O6S2/c1-2-3-10-18-26(20,21)15-4-6-16(7-5-15)27(22,23)19-11-8-17(9-12-19)24-13-14-25-17/h4-7,18H,2-3,8-14H2,1H3
InChIKeyXAEYHBBAFPWROD-UHFFFAOYSA-N
MW418.54 g/mol
LogP1.29
Rot. Bonds7

About N-butyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzenesulfonamide

N-butyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzenesulfonamide (PubChem CID 3221375) has the molecular formula C17H26N2O6S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-butyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzenesulfonamide
PubChem CID3221375
Molecular FormulaC17H26N2O6S2
Molecular Weight418.54 g/mol
Exact Mass418.12
IUPAC NameN-butyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C17H26N2O6S2/c1-2-3-10-18-26(20,21)15-4-6-16(7-5-15)27(22,23)19-11-8-17(9-12-19)24-13-14-25-17/h4-7,18H,2-3,8-14H2,1H3
InChIKeyXAEYHBBAFPWROD-UHFFFAOYSA-N
XLogP1.29
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-butyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzenesulfonamide?
The IUPAC name of N-butyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzenesulfonamide (CID 3221375) is N-butyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzenesulfonamide.
What is the SMILES notation for N-butyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzenesulfonamide?
The canonical SMILES for N-butyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzenesulfonamide is CCCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of N-butyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzenesulfonamide?
The InChIKey is XAEYHBBAFPWROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O6S2/c1-2-3-10-18-26(20,21)15-4-6-16(7-5-15)27(22,23)19-11-8-17(9-12-19)24-13-14-25-17/h4-7,18H,2-3,8-14H2,1H3.
What are the key properties of N-butyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzenesulfonamide?
N-butyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzenesulfonamide has a molecular weight of 418.54 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 3221375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).