N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide

C19H30N2O5S2 — CID 1459677

IUPACN-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N[C@H]3CCOC(C)(C)C3)cc2)C1
InChIInChI=1S/C19H30N2O5S2/c1-15-5-4-11-21(14-15)28(24,25)18-8-6-17(7-9-18)27(22,23)20-16-10-12-26-19(2,3)13-16/h6-9,15-16,20H,4-5,10-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyUPOORBCRPUOJBY-HOTGVXAUSA-N
MW430.59 g/mol
LogP2.34
Rot. Bonds5

About N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide

N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 1459677) has the molecular formula C19H30N2O5S2 and a molecular weight of 430.59 g/mol. Its IUPAC name is N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide
PubChem CID1459677
Molecular FormulaC19H30N2O5S2
Molecular Weight430.59 g/mol
Exact Mass430.16
IUPAC NameN-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N[C@H]3CCOC(C)(C)C3)cc2)C1
InChIInChI=1S/C19H30N2O5S2/c1-15-5-4-11-21(14-15)28(24,25)18-8-6-17(7-9-18)27(22,23)20-16-10-12-26-19(2,3)13-16/h6-9,15-16,20H,4-5,10-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyUPOORBCRPUOJBY-HOTGVXAUSA-N
XLogP2.34
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-dimethyloxan-4-yl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 648544
4-amino-N-(2,2-dimethyloxan-4-yl)benzenesulfonamide
CID 83027811
N-(2,2-dimethyloxan-4-yl)-4-(ethylamino)benzenesulfonamide
CID 83035482
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670
4-fluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]benzenesulfonamide
CID 7343180
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
1-N-butyl-4-N-(2,2-dimethyloxan-4-yl)benzene-1,4-disulfonamide
CID 4617022
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
N-(2,2-dimethoxyethyl)-4-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 3221370
(3S)-3-methyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 40714493

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide (CID 1459677) is N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide is C[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N[C@H]3CCOC(C)(C)C3)cc2)C1.
What is the InChIKey of N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is UPOORBCRPUOJBY-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H30N2O5S2/c1-15-5-4-11-21(14-15)28(24,25)18-8-6-17(7-9-18)27(22,23)20-16-10-12-26-19(2,3)13-16/h6-9,15-16,20H,4-5,10-14H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide?
N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 430.59 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2,2-dimethyloxan-4-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 1459677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).