N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4-dimethylbenzenesulfonamide

C16H23NO4S — CID 41412210

IUPACN-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2COC3(CCCC3)O2)cc1C
InChIInChI=1S/C16H23NO4S/c1-12-5-6-15(9-13(12)2)22(18,19)17-10-14-11-20-16(21-14)7-3-4-8-16/h5-6,9,14,17H,3-4,7-8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyJRKFSILHEQGOTA-AWEZNQCLSA-N
MW325.43 g/mol
LogP2.27
Rot. Bonds4

About N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4-dimethylbenzenesulfonamide

N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 41412210) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4-dimethylbenzenesulfonamide
PubChem CID41412210
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC NameN-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2COC3(CCCC3)O2)cc1C
InChIInChI=1S/C16H23NO4S/c1-12-5-6-15(9-13(12)2)22(18,19)17-10-14-11-20-16(21-14)7-3-4-8-16/h5-6,9,14,17H,3-4,7-8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyJRKFSILHEQGOTA-AWEZNQCLSA-N
XLogP2.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4-dimethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 16823600
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-4-methoxybenzenesulfonamide
CID 16800178
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 18583970
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-5-methylthiophene-2-sulfonamide
CID 8698737
5-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)thiophene-2-sulfonamide
CID 18583969
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
CID 71796459
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 103815248
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methylbenzenesulfonamide
CID 3261303
N-[(1-aminocycloheptyl)methyl]-3,4-dimethylbenzenesulfonamide
CID 43598256
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
N-[[1-(aminomethyl)cyclopentyl]methyl]-3,4-dimethylbenzenesulfonamide
CID 115365882
3,4-dimethyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 43120052

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4-dimethylbenzenesulfonamide (CID 41412210) is N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@H]2COC3(CCCC3)O2)cc1C.
What is the InChIKey of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is JRKFSILHEQGOTA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-12-5-6-15(9-13(12)2)22(18,19)17-10-14-11-20-16(21-14)7-3-4-8-16/h5-6,9,14,17H,3-4,7-8,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4-dimethylbenzenesulfonamide?
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 325.43 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 41412210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).