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

C23H34N6O6S2 — CID 162365327

IUPACN-ethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4nc(C(C)C)no4)CC3)C2)cc1
InChIInChI=1S/C23H34N6O6S2/c1-4-24-36(31,32)19-7-9-20(10-8-19)37(33,34)29-11-5-6-18(16-29)22(30)27-12-14-28(15-13-27)23-25-21(17(2)3)26-35-23/h7-10,17-18,24H,4-6,11-16H2,1-3H3/t18-/m1/s1
InChIKeyMXNUHUCHJBRBHM-GOSISDBHSA-N
MW554.70 g/mol
LogP1.24
Rot. Bonds8

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

N-ethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide (PubChem CID 162365327) has the molecular formula C23H34N6O6S2 and a molecular weight of 554.70 g/mol. Its IUPAC name is N-ethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
PubChem CID162365327
Molecular FormulaC23H34N6O6S2
Molecular Weight554.70 g/mol
Exact Mass554.20
IUPAC NameN-ethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4nc(C(C)C)no4)CC3)C2)cc1
InChIInChI=1S/C23H34N6O6S2/c1-4-24-36(31,32)19-7-9-20(10-8-19)37(33,34)29-11-5-6-18(16-29)22(30)27-12-14-28(15-13-27)23-25-21(17(2)3)26-35-23/h7-10,17-18,24H,4-6,11-16H2,1-3H3/t18-/m1/s1
InChIKeyMXNUHUCHJBRBHM-GOSISDBHSA-N
XLogP1.24
TPSA146.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.70
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-tert-butyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
CID 162365480
N,N-diethyl-4-[3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
CID 168832161
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46528740
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302540
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55556370
morpholin-4-yl-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone
CID 16605464
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2931612
N,N-diethyl-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 168832180
ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 98670288
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 3156708
N-[4-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 41009001

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N-ethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide (CID 162365327) is N-ethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-ethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4nc(C(C)C)no4)CC3)C2)cc1.
What is the InChIKey of N-ethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is MXNUHUCHJBRBHM-GOSISDBHSA-N. The full InChI is InChI=1S/C23H34N6O6S2/c1-4-24-36(31,32)19-7-9-20(10-8-19)37(33,34)29-11-5-6-18(16-29)22(30)27-12-14-28(15-13-27)23-25-21(17(2)3)26-35-23/h7-10,17-18,24H,4-6,11-16H2,1-3H3/t18-/m1/s1.
What are the key properties of N-ethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide?
N-ethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 554.70 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 162365327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).