N,N-diethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide

C26H39N5O6S2 — CID 162365455

IUPACN,N-diethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(c4nc(C(C)C)no4)CC3)C2)cc1
InChIInChI=1S/C26H39N5O6S2/c1-5-30(6-2)38(33,34)22-9-11-23(12-10-22)39(35,36)31-15-7-8-21(18-31)26(32)29-16-13-20(14-17-29)25-27-24(19(3)4)28-37-25/h9-12,19-21H,5-8,13-18H2,1-4H3/t21-/m1/s1
InChIKeyUXMBCCHZIGPXME-OAQYLSRUSA-N
MW581.76 g/mol
LogP3.03
Rot. Bonds9

About N,N-diethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide

N,N-diethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 162365455) has the molecular formula C26H39N5O6S2 and a molecular weight of 581.76 g/mol. Its IUPAC name is N,N-diethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
PubChem CID162365455
Molecular FormulaC26H39N5O6S2
Molecular Weight581.76 g/mol
Exact Mass581.23
IUPAC NameN,N-diethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(c4nc(C(C)C)no4)CC3)C2)cc1
InChIInChI=1S/C26H39N5O6S2/c1-5-30(6-2)38(33,34)22-9-11-23(12-10-22)39(35,36)31-15-7-8-21(18-31)26(32)29-16-13-20(14-17-29)25-27-24(19(3)4)28-37-25/h9-12,19-21H,5-8,13-18H2,1-4H3/t21-/m1/s1
InChIKeyUXMBCCHZIGPXME-OAQYLSRUSA-N
XLogP3.03
TPSA133.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.76
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide (CID 162365455) is N,N-diethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(c4nc(C(C)C)no4)CC3)C2)cc1.
What is the InChIKey of N,N-diethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is UXMBCCHZIGPXME-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H39N5O6S2/c1-5-30(6-2)38(33,34)22-9-11-23(12-10-22)39(35,36)31-15-7-8-21(18-31)26(32)29-16-13-20(14-17-29)25-27-24(19(3)4)28-37-25/h9-12,19-21H,5-8,13-18H2,1-4H3/t21-/m1/s1.
What are the key properties of N,N-diethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
N,N-diethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 581.76 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 162365455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).