N,N-diethyl-4-[(3R)-3-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide

C23H37N3O6S2 — CID 162365390

IUPACN,N-diethyl-4-[(3R)-3-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(COC)CC3)C2)cc1
InChIInChI=1S/C23H37N3O6S2/c1-4-25(5-2)33(28,29)21-8-10-22(11-9-21)34(30,31)26-14-6-7-20(17-26)23(27)24-15-12-19(13-16-24)18-32-3/h8-11,19-20H,4-7,12-18H2,1-3H3/t20-/m1/s1
InChIKeyMVLXRXVOOVCAQP-HXUWFJFHSA-N
MW515.70 g/mol
LogP2.00
Rot. Bonds9

About N,N-diethyl-4-[(3R)-3-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide

N,N-diethyl-4-[(3R)-3-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 162365390) has the molecular formula C23H37N3O6S2 and a molecular weight of 515.70 g/mol. Its IUPAC name is N,N-diethyl-4-[(3R)-3-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(3R)-3-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
PubChem CID162365390
Molecular FormulaC23H37N3O6S2
Molecular Weight515.70 g/mol
Exact Mass515.21
IUPAC NameN,N-diethyl-4-[(3R)-3-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(COC)CC3)C2)cc1
InChIInChI=1S/C23H37N3O6S2/c1-4-25(5-2)33(28,29)21-8-10-22(11-9-21)34(30,31)26-14-6-7-20(17-26)23(27)24-15-12-19(13-16-24)18-32-3/h8-11,19-20H,4-7,12-18H2,1-3H3/t20-/m1/s1
InChIKeyMVLXRXVOOVCAQP-HXUWFJFHSA-N
XLogP2.00
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(3R)-3-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(3R)-3-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide (CID 162365390) is N,N-diethyl-4-[(3R)-3-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(3R)-3-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(3R)-3-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(COC)CC3)C2)cc1.
What is the InChIKey of N,N-diethyl-4-[(3R)-3-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is MVLXRXVOOVCAQP-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H37N3O6S2/c1-4-25(5-2)33(28,29)21-8-10-22(11-9-21)34(30,31)26-14-6-7-20(17-26)23(27)24-15-12-19(13-16-24)18-32-3/h8-11,19-20H,4-7,12-18H2,1-3H3/t20-/m1/s1.
What are the key properties of N,N-diethyl-4-[(3R)-3-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
N,N-diethyl-4-[(3R)-3-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 515.70 g/mol, XLogP of 2.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(3R)-3-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 162365390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).