(2R)-4-(4-tert-butylphenyl)sulfonyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide

C33H38N4O6S2 — CID 68887777

IUPAC(2R)-4-(4-tert-butylphenyl)sulfonyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ncccc4c3)[C@@H](C(=O)N[C@@H](CCO)c3ccccc3)C2)cc1
InChIInChI=1S/C33H38N4O6S2/c1-33(2,3)26-11-13-27(14-12-26)44(40,41)36-19-20-37(45(42,43)28-15-16-29-25(22-28)10-7-18-34-29)31(23-36)32(39)35-30(17-21-38)24-8-5-4-6-9-24/h4-16,18,22,30-31,38H,17,19-21,23H2,1-3H3,(H,35,39)/t30-,31+/m0/s1
InChIKeyDWFSNSOUUXYEMR-IOWSJCHKSA-N
MW650.82 g/mol
LogP3.84
Rot. Bonds9

About (2R)-4-(4-tert-butylphenyl)sulfonyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide

(2R)-4-(4-tert-butylphenyl)sulfonyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide (PubChem CID 68887777) has the molecular formula C33H38N4O6S2 and a molecular weight of 650.82 g/mol. Its IUPAC name is (2R)-4-(4-tert-butylphenyl)sulfonyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(4-tert-butylphenyl)sulfonyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide
PubChem CID68887777
Molecular FormulaC33H38N4O6S2
Molecular Weight650.82 g/mol
Exact Mass650.22
IUPAC Name(2R)-4-(4-tert-butylphenyl)sulfonyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ncccc4c3)[C@@H](C(=O)N[C@@H](CCO)c3ccccc3)C2)cc1
InChIInChI=1S/C33H38N4O6S2/c1-33(2,3)26-11-13-27(14-12-26)44(40,41)36-19-20-37(45(42,43)28-15-16-29-25(22-28)10-7-18-34-29)31(23-36)32(39)35-30(17-21-38)24-8-5-4-6-9-24/h4-16,18,22,30-31,38H,17,19-21,23H2,1-3H3,(H,35,39)/t30-,31+/m0/s1
InChIKeyDWFSNSOUUXYEMR-IOWSJCHKSA-N
XLogP3.84
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.82
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-tert-butylphenyl)sulfonyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-4-(4-tert-butylphenyl)sulfonyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide (CID 68887777) is (2R)-4-(4-tert-butylphenyl)sulfonyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(4-tert-butylphenyl)sulfonyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-4-(4-tert-butylphenyl)sulfonyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ncccc4c3)[C@@H](C(=O)N[C@@H](CCO)c3ccccc3)C2)cc1.
What is the InChIKey of (2R)-4-(4-tert-butylphenyl)sulfonyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide?
The InChIKey is DWFSNSOUUXYEMR-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H38N4O6S2/c1-33(2,3)26-11-13-27(14-12-26)44(40,41)36-19-20-37(45(42,43)28-15-16-29-25(22-28)10-7-18-34-29)31(23-36)32(39)35-30(17-21-38)24-8-5-4-6-9-24/h4-16,18,22,30-31,38H,17,19-21,23H2,1-3H3,(H,35,39)/t30-,31+/m0/s1.
What are the key properties of (2R)-4-(4-tert-butylphenyl)sulfonyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide?
(2R)-4-(4-tert-butylphenyl)sulfonyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide has a molecular weight of 650.82 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-tert-butylphenyl)sulfonyl-N-[(1S)-3-hydroxy-1-phenylpropyl]-1-quinolin-6-ylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 68887777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).