(2S)-4-(4-tert-butylphenyl)sulfonyl-N-(3-hydroxy-1-phenylpropyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide

C33H38N4O6S2 — CID 10326922

IUPAC(2S)-4-(4-tert-butylphenyl)sulfonyl-N-(3-hydroxy-1-phenylpropyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc4cccnc34)[C@H](C(=O)NC(CCO)c3ccccc3)C2)cc1
InChIInChI=1S/C33H38N4O6S2/c1-33(2,3)26-14-16-27(17-15-26)44(40,41)36-20-21-37(45(42,43)30-13-7-11-25-12-8-19-34-31(25)30)29(23-36)32(39)35-28(18-22-38)24-9-5-4-6-10-24/h4-17,19,28-29,38H,18,20-23H2,1-3H3,(H,35,39)/t28?,29-/m0/s1
InChIKeyBWFQOZZFJUHQGB-XIJSCUBXSA-N
MW650.82 g/mol
LogP3.84
Rot. Bonds9

About (2S)-4-(4-tert-butylphenyl)sulfonyl-N-(3-hydroxy-1-phenylpropyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide

(2S)-4-(4-tert-butylphenyl)sulfonyl-N-(3-hydroxy-1-phenylpropyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide (PubChem CID 10326922) has the molecular formula C33H38N4O6S2 and a molecular weight of 650.82 g/mol. Its IUPAC name is (2S)-4-(4-tert-butylphenyl)sulfonyl-N-(3-hydroxy-1-phenylpropyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(4-tert-butylphenyl)sulfonyl-N-(3-hydroxy-1-phenylpropyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide
PubChem CID10326922
Molecular FormulaC33H38N4O6S2
Molecular Weight650.82 g/mol
Exact Mass650.22
IUPAC Name(2S)-4-(4-tert-butylphenyl)sulfonyl-N-(3-hydroxy-1-phenylpropyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc4cccnc34)[C@H](C(=O)NC(CCO)c3ccccc3)C2)cc1
InChIInChI=1S/C33H38N4O6S2/c1-33(2,3)26-14-16-27(17-15-26)44(40,41)36-20-21-37(45(42,43)30-13-7-11-25-12-8-19-34-31(25)30)29(23-36)32(39)35-28(18-22-38)24-9-5-4-6-10-24/h4-17,19,28-29,38H,18,20-23H2,1-3H3,(H,35,39)/t28?,29-/m0/s1
InChIKeyBWFQOZZFJUHQGB-XIJSCUBXSA-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 (2S)-4-(4-tert-butylphenyl)sulfonyl-N-(3-hydroxy-1-phenylpropyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide?
The IUPAC name of (2S)-4-(4-tert-butylphenyl)sulfonyl-N-(3-hydroxy-1-phenylpropyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide (CID 10326922) is (2S)-4-(4-tert-butylphenyl)sulfonyl-N-(3-hydroxy-1-phenylpropyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(4-tert-butylphenyl)sulfonyl-N-(3-hydroxy-1-phenylpropyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-(4-tert-butylphenyl)sulfonyl-N-(3-hydroxy-1-phenylpropyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc4cccnc34)[C@H](C(=O)NC(CCO)c3ccccc3)C2)cc1.
What is the InChIKey of (2S)-4-(4-tert-butylphenyl)sulfonyl-N-(3-hydroxy-1-phenylpropyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide?
The InChIKey is BWFQOZZFJUHQGB-XIJSCUBXSA-N. The full InChI is InChI=1S/C33H38N4O6S2/c1-33(2,3)26-14-16-27(17-15-26)44(40,41)36-20-21-37(45(42,43)30-13-7-11-25-12-8-19-34-31(25)30)29(23-36)32(39)35-28(18-22-38)24-9-5-4-6-10-24/h4-17,19,28-29,38H,18,20-23H2,1-3H3,(H,35,39)/t28?,29-/m0/s1.
What are the key properties of (2S)-4-(4-tert-butylphenyl)sulfonyl-N-(3-hydroxy-1-phenylpropyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide?
(2S)-4-(4-tert-butylphenyl)sulfonyl-N-(3-hydroxy-1-phenylpropyl)-1-quinolin-8-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 (2S)-4-(4-tert-butylphenyl)sulfonyl-N-(3-hydroxy-1-phenylpropyl)-1-quinolin-8-ylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 10326922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).