4-cyano-N-[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]benzenesulfonamide

C15H18N2O4S — CID 97255333

IUPAC4-cyano-N-[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)N[C@@H]2CCO[C@]3(CCOC3)C2)cc1
InChIInChI=1S/C15H18N2O4S/c16-10-12-1-3-14(4-2-12)22(18,19)17-13-5-7-21-15(9-13)6-8-20-11-15/h1-4,13,17H,5-9,11H2/t13-,15-/m1/s1
InChIKeyFTHKVBKSWKCOLL-UKRRQHHQSA-N
MW322.39 g/mol
LogP1.17
Rot. Bonds3

About 4-cyano-N-[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]benzenesulfonamide

4-cyano-N-[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]benzenesulfonamide (PubChem CID 97255333) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 4-cyano-N-[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]benzenesulfonamide
PubChem CID97255333
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name4-cyano-N-[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)N[C@@H]2CCO[C@]3(CCOC3)C2)cc1
InChIInChI=1S/C15H18N2O4S/c16-10-12-1-3-14(4-2-12)22(18,19)17-13-5-7-21-15(9-13)6-8-20-11-15/h1-4,13,17H,5-9,11H2/t13-,15-/m1/s1
InChIKeyFTHKVBKSWKCOLL-UKRRQHHQSA-N
XLogP1.17
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-N-cyclobutylbenzenesulfonamide
CID 25047960
3-(2,6-dioxaspiro[4.5]decan-9-ylamino)benzonitrile
CID 79897939
4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile
CID 79902616
4-cyano-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685701
N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-methoxy-2-methylbenzenesulfonamide
CID 97255319
4-cyano-N-cyclopent-3-en-1-ylbenzenesulfonamide
CID 113256895
N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 97255507
4-cyano-N-[4-(cyclopropylsulfamoyl)phenyl]benzenesulfonamide
CID 24602920
4-cyano-N-(3-methylcyclobutyl)benzenesulfonamide
CID 115672192
4-cyano-N-[(3R)-piperidin-3-yl]benzenesulfonamide
CID 104645700
4-cyano-N-(2-oxooxolan-3-yl)benzenesulfonamide
CID 43822806
4-cyano-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723595

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]benzenesulfonamide (CID 97255333) is 4-cyano-N-[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)N[C@@H]2CCO[C@]3(CCOC3)C2)cc1.
What is the InChIKey of 4-cyano-N-[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]benzenesulfonamide?
The InChIKey is FTHKVBKSWKCOLL-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H18N2O4S/c16-10-12-1-3-14(4-2-12)22(18,19)17-13-5-7-21-15(9-13)6-8-20-11-15/h1-4,13,17H,5-9,11H2/t13-,15-/m1/s1.
What are the key properties of 4-cyano-N-[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]benzenesulfonamide?
4-cyano-N-[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]benzenesulfonamide has a molecular weight of 322.39 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(5S,9R)-2,6-dioxaspiro[4.5]decan-9-yl]benzenesulfonamide is sourced from PubChem (CID 97255333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).