3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutane-1-sulfonamide

C17H25NO4S — CID 56532304

IUPAC3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C17H25NO4S/c1-13(2)8-11-23(19,20)18-14-6-7-15-16(12-14)22-17(21-15)9-4-3-5-10-17/h6-7,12-13,18H,3-5,8-11H2,1-2H3
InChIKeyAMKKRBBRDBJOTI-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.91
Rot. Bonds5

About 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutane-1-sulfonamide

3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutane-1-sulfonamide (PubChem CID 56532304) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutane-1-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutane-1-sulfonamide
PubChem CID56532304
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C17H25NO4S/c1-13(2)8-11-23(19,20)18-14-6-7-15-16(12-14)22-17(21-15)9-4-3-5-10-17/h6-7,12-13,18H,3-5,8-11H2,1-2H3
InChIKeyAMKKRBBRDBJOTI-UHFFFAOYSA-N
XLogP3.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylsulfamoyl)phenyl]propanoate
CID 9238932
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(methylamino)propane-1-sulfonamide
CID 106059443
(2S)-N-(methylcarbamoyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
CID 35644241
N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1-sulfonamide
CID 60640203
3-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-4H-1,4-benzoxazine-6-sulfonamide
CID 31703497
N-(3,4-dicyanophenyl)-3-methylbutane-1-sulfonamide
CID 107796552
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
N-(3-bromophenyl)-3-methylbutane-1-sulfonamide
CID 63362334
N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
CID 55598967
(2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide
CID 29293240
3-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)butane-1-sulfonamide
CID 63901962
2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 166428021

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutane-1-sulfonamide?
The IUPAC name of 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutane-1-sulfonamide (CID 56532304) is 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutane-1-sulfonamide.
What is the SMILES notation for 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutane-1-sulfonamide?
The canonical SMILES for 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutane-1-sulfonamide is CC(C)CCS(=O)(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2.
What is the InChIKey of 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutane-1-sulfonamide?
The InChIKey is AMKKRBBRDBJOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-13(2)8-11-23(19,20)18-14-6-7-15-16(12-14)22-17(21-15)9-4-3-5-10-17/h6-7,12-13,18H,3-5,8-11H2,1-2H3.
What are the key properties of 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutane-1-sulfonamide?
3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutane-1-sulfonamide has a molecular weight of 339.46 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutane-1-sulfonamide is sourced from PubChem (CID 56532304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).