(3R)-N-[(3R)-1-benzoylpyrrolidin-3-yl]-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxamide

C27H36N4O6S2 — CID 162365497

IUPAC(3R)-N-[(3R)-1-benzoylpyrrolidin-3-yl]-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H]3CCN(C(=O)c4ccccc4)C3)C2)cc1
InChIInChI=1S/C27H36N4O6S2/c1-3-30(4-2)38(34,35)24-12-14-25(15-13-24)39(36,37)31-17-8-11-22(19-31)26(32)28-23-16-18-29(20-23)27(33)21-9-6-5-7-10-21/h5-7,9-10,12-15,22-23H,3-4,8,11,16-20H2,1-2H3,(H,28,32)/t22-,23-/m1/s1
InChIKeyIIICIWLSHLNGPU-DHIUTWEWSA-N
MW576.74 g/mol
LogP2.15
Rot. Bonds9

About (3R)-N-[(3R)-1-benzoylpyrrolidin-3-yl]-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxamide

(3R)-N-[(3R)-1-benzoylpyrrolidin-3-yl]-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxamide (PubChem CID 162365497) has the molecular formula C27H36N4O6S2 and a molecular weight of 576.74 g/mol. Its IUPAC name is (3R)-N-[(3R)-1-benzoylpyrrolidin-3-yl]-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3R)-1-benzoylpyrrolidin-3-yl]-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxamide
PubChem CID162365497
Molecular FormulaC27H36N4O6S2
Molecular Weight576.74 g/mol
Exact Mass576.21
IUPAC Name(3R)-N-[(3R)-1-benzoylpyrrolidin-3-yl]-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H]3CCN(C(=O)c4ccccc4)C3)C2)cc1
InChIInChI=1S/C27H36N4O6S2/c1-3-30(4-2)38(34,35)24-12-14-25(15-13-24)39(36,37)31-17-8-11-22(19-31)26(32)28-23-16-18-29(20-23)27(33)21-9-6-5-7-10-21/h5-7,9-10,12-15,22-23H,3-4,8,11,16-20H2,1-2H3,(H,28,32)/t22-,23-/m1/s1
InChIKeyIIICIWLSHLNGPU-DHIUTWEWSA-N
XLogP2.15
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.74
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-N-(oxetan-3-yl)piperidine-3-carboxamide
CID 162365284
(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonyl-N-(4-methoxycyclohexyl)piperidine-3-carboxamide
CID 162365381
N,N-diethyl-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 168832180
ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 1174585
N,N-diethyl-4-[(3R)-3-(piperazine-1-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 162365430
N,N-diethyl-4-[(3R)-3-[(3S)-3-methoxypyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
CID 162365431
N,N-diethyl-4-[(3R)-3-[4-(trifluoromethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
CID 162365279
(3S)-1-(benzenesulfonyl)-N-cycloheptylpiperidine-3-carboxamide
CID 39898448
4-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-1-yl]sulfonyl-N,N-diethylbenzenesulfonamide
CID 162365407
N,N-diethyl-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 51686308
(3R)-N-(1-benzoylpiperidin-4-yl)-1-propanoylpiperidine-3-carboxamide
CID 52523476
ethyl (3R)-3-[(1-benzoylpiperidin-4-yl)carbamoyl]piperidine-1-carboxylate
CID 51725856

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3R)-1-benzoylpyrrolidin-3-yl]-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(3R)-1-benzoylpyrrolidin-3-yl]-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxamide (CID 162365497) is (3R)-N-[(3R)-1-benzoylpyrrolidin-3-yl]-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(3R)-1-benzoylpyrrolidin-3-yl]-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(3R)-1-benzoylpyrrolidin-3-yl]-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H]3CCN(C(=O)c4ccccc4)C3)C2)cc1.
What is the InChIKey of (3R)-N-[(3R)-1-benzoylpyrrolidin-3-yl]-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxamide?
The InChIKey is IIICIWLSHLNGPU-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H36N4O6S2/c1-3-30(4-2)38(34,35)24-12-14-25(15-13-24)39(36,37)31-17-8-11-22(19-31)26(32)28-23-16-18-29(20-23)27(33)21-9-6-5-7-10-21/h5-7,9-10,12-15,22-23H,3-4,8,11,16-20H2,1-2H3,(H,28,32)/t22-,23-/m1/s1.
What are the key properties of (3R)-N-[(3R)-1-benzoylpyrrolidin-3-yl]-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxamide?
(3R)-N-[(3R)-1-benzoylpyrrolidin-3-yl]-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxamide has a molecular weight of 576.74 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3R)-1-benzoylpyrrolidin-3-yl]-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 162365497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).